N-[(2-chloro-5-nitrophenyl)methylideneamino]-5-nitropyridin-2-amine

C12H8ClN5O4 — CID 3684648

IUPACN-[(2-chloro-5-nitrophenyl)methylideneamino]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NN=Cc2cc([N+](=O)[O-])ccc2Cl)nc1
InChIInChI=1S/C12H8ClN5O4/c13-11-3-1-9(17(19)20)5-8(11)6-15-16-12-4-2-10(7-14-12)18(21)22/h1-7H,(H,14,16)
InChIKeyYVOJHTGQRGDKIH-UHFFFAOYSA-N
MW321.68 g/mol
LogP3.00
Rot. Bonds5

About N-[(2-chloro-5-nitrophenyl)methylideneamino]-5-nitropyridin-2-amine

N-[(2-chloro-5-nitrophenyl)methylideneamino]-5-nitropyridin-2-amine (PubChem CID 3684648) has the molecular formula C12H8ClN5O4 and a molecular weight of 321.68 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methylideneamino]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methylideneamino]-5-nitropyridin-2-amine
PubChem CID3684648
Molecular FormulaC12H8ClN5O4
Molecular Weight321.68 g/mol
Exact Mass321.03
IUPAC NameN-[(2-chloro-5-nitrophenyl)methylideneamino]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NN=Cc2cc([N+](=O)[O-])ccc2Cl)nc1
InChIInChI=1S/C12H8ClN5O4/c13-11-3-1-9(17(19)20)5-8(11)6-15-16-12-4-2-10(7-14-12)18(21)22/h1-7H,(H,14,16)
InChIKeyYVOJHTGQRGDKIH-UHFFFAOYSA-N
XLogP3.00
TPSA123.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.68
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

4-nitro-2-[(E)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135563463
N-[(E)-(2,5-dimethylfuran-3-yl)methylideneamino]-5-nitropyridin-2-amine
CID 21374211
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]methanamine
CID 94841683
N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-5-nitropyridin-2-amine
CID 3717617
2-chloro-5-[5-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 2880979
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-nitropyridin-2-amine
CID 3813086
1,3-bis[(E)-(2-chloro-5-nitrophenyl)methylideneamino]urea
CID 126842911
N-[(E)-1H-indol-3-ylmethylideneamino]-5-nitropyridin-2-amine
CID 135549675
5-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridin-2-amine
CID 135810238
2-[[(6-chloropyridazin-3-yl)hydrazinylidene]methyl]-4-nitrophenol
CID 135406122
N-[(Z)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine
CID 21209414
4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]benzoic acid
CID 5065997

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methylideneamino]-5-nitropyridin-2-amine?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methylideneamino]-5-nitropyridin-2-amine (CID 3684648) is N-[(2-chloro-5-nitrophenyl)methylideneamino]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methylideneamino]-5-nitropyridin-2-amine?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methylideneamino]-5-nitropyridin-2-amine is O=[N+]([O-])c1ccc(NN=Cc2cc([N+](=O)[O-])ccc2Cl)nc1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methylideneamino]-5-nitropyridin-2-amine?
The InChIKey is YVOJHTGQRGDKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN5O4/c13-11-3-1-9(17(19)20)5-8(11)6-15-16-12-4-2-10(7-14-12)18(21)22/h1-7H,(H,14,16).
What are the key properties of N-[(2-chloro-5-nitrophenyl)methylideneamino]-5-nitropyridin-2-amine?
N-[(2-chloro-5-nitrophenyl)methylideneamino]-5-nitropyridin-2-amine has a molecular weight of 321.68 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methylideneamino]-5-nitropyridin-2-amine is sourced from PubChem (CID 3684648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).