N-[[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-nitromethylidene]amino]-5-nitrofuran-2-amine

C14H12ClN7O5 — CID 163555602

IUPACN-[[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-nitromethylidene]amino]-5-nitrofuran-2-amine
SMILESO=[N+]([O-])C(=NNc1ccc([N+](=O)[O-])o1)C1=NCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C14H12ClN7O5/c15-10-2-1-9(7-17-10)8-20-6-5-16-13(20)14(22(25)26)19-18-11-3-4-12(27-11)21(23)24/h1-4,7,18H,5-6,8H2
InChIKeyRLTMQOSTDFXXRF-UHFFFAOYSA-N
MW393.75 g/mol
LogP2.15
Rot. Bonds6

About N-[[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-nitromethylidene]amino]-5-nitrofuran-2-amine

N-[[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-nitromethylidene]amino]-5-nitrofuran-2-amine (PubChem CID 163555602) has the molecular formula C14H12ClN7O5 and a molecular weight of 393.75 g/mol. Its IUPAC name is N-[[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-nitromethylidene]amino]-5-nitrofuran-2-amine.

Molecular Properties

Compound NameN-[[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-nitromethylidene]amino]-5-nitrofuran-2-amine
PubChem CID163555602
Molecular FormulaC14H12ClN7O5
Molecular Weight393.75 g/mol
Exact Mass393.06
IUPAC NameN-[[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-nitromethylidene]amino]-5-nitrofuran-2-amine
SMILESO=[N+]([O-])C(=NNc1ccc([N+](=O)[O-])o1)C1=NCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C14H12ClN7O5/c15-10-2-1-9(7-17-10)8-20-6-5-16-13(20)14(22(25)26)19-18-11-3-4-12(27-11)21(23)24/h1-4,7,18H,5-6,8H2
InChIKeyRLTMQOSTDFXXRF-UHFFFAOYSA-N
XLogP2.15
TPSA152.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.75
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[[2-[(Z)-1-nitro-2-(5-nitrofuran-2-yl)ethenyl]-4,5-dihydroimidazol-1-yl]methyl]pyridine;hydrochloride
CID 25208376
2-chloro-5-[[2-[2-(furan-3-yl)-1-nitroethenyl]-4,5-dihydroimidazol-1-yl]methyl]pyridine
CID 74429354
2-chloro-5-[[2-[(E)-1-nitro-2-thiophen-2-ylethenyl]-4,5-dihydroimidazol-1-yl]methyl]pyridine
CID 59590450
2-chloro-5-[[2-[(Z)-1-nitro-2-thiophen-2-ylethenyl]-4,5-dihydroimidazol-1-yl]methyl]pyridine;hydrochloride
CID 25208380
1-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-1-nitropentan-2-one
CID 54295305
N-[(E)-[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-(trifluoromethylsulfonyl)methylidene]amino]-2,6-dimethylaniline
CID 123284899
2-chloro-5-[[(2Z)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)imidazolidin-1-yl]methyl]pyridine
CID 10293375
2-chloro-5-[[2-[(E)-1-nitro-2-(5-nitrofuran-2-yl)ethenyl]-4,5-dihydroimidazol-1-yl]methyl]-1,3-thiazole
CID 59590449
N-chloro-1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-amine
CID 162345034
1-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1-nitropent-4-ene-2-thiol
CID 173355311
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;propan-2-one
CID 136598165
N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-4-methylbenzenesulfonamide
CID 12056537

Frequently Asked Questions

What is the IUPAC name of N-[[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-nitromethylidene]amino]-5-nitrofuran-2-amine?
The IUPAC name of N-[[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-nitromethylidene]amino]-5-nitrofuran-2-amine (CID 163555602) is N-[[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-nitromethylidene]amino]-5-nitrofuran-2-amine.
What is the SMILES notation for N-[[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-nitromethylidene]amino]-5-nitrofuran-2-amine?
The canonical SMILES for N-[[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-nitromethylidene]amino]-5-nitrofuran-2-amine is O=[N+]([O-])C(=NNc1ccc([N+](=O)[O-])o1)C1=NCCN1Cc1ccc(Cl)nc1.
What is the InChIKey of N-[[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-nitromethylidene]amino]-5-nitrofuran-2-amine?
The InChIKey is RLTMQOSTDFXXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN7O5/c15-10-2-1-9(7-17-10)8-20-6-5-16-13(20)14(22(25)26)19-18-11-3-4-12(27-11)21(23)24/h1-4,7,18H,5-6,8H2.
What are the key properties of N-[[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-nitromethylidene]amino]-5-nitrofuran-2-amine?
N-[[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-nitromethylidene]amino]-5-nitrofuran-2-amine has a molecular weight of 393.75 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-nitromethylidene]amino]-5-nitrofuran-2-amine is sourced from PubChem (CID 163555602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).