3,5,6-trichloro-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pyridin-2-amine

C16H9Cl3N4O3 — CID 3605941

IUPAC3,5,6-trichloro-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pyridin-2-amine
SMILESO=[N+]([O-])c1ccc(-c2ccc(C=NNc3nc(Cl)c(Cl)cc3Cl)o2)cc1
InChIInChI=1S/C16H9Cl3N4O3/c17-12-7-13(18)16(21-15(12)19)22-20-8-11-5-6-14(26-11)9-1-3-10(4-2-9)23(24)25/h1-8H,(H,21,22)
InChIKeyNIPPPHUNSRVGEN-UHFFFAOYSA-N
MW411.63 g/mol
LogP5.66
Rot. Bonds5

About 3,5,6-trichloro-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pyridin-2-amine

3,5,6-trichloro-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pyridin-2-amine (PubChem CID 3605941) has the molecular formula C16H9Cl3N4O3 and a molecular weight of 411.63 g/mol. Its IUPAC name is 3,5,6-trichloro-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pyridin-2-amine.

Molecular Properties

Compound Name3,5,6-trichloro-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pyridin-2-amine
PubChem CID3605941
Molecular FormulaC16H9Cl3N4O3
Molecular Weight411.63 g/mol
Exact Mass409.97
IUPAC Name3,5,6-trichloro-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pyridin-2-amine
SMILESO=[N+]([O-])c1ccc(-c2ccc(C=NNc3nc(Cl)c(Cl)cc3Cl)o2)cc1
InChIInChI=1S/C16H9Cl3N4O3/c17-12-7-13(18)16(21-15(12)19)22-20-8-11-5-6-14(26-11)9-1-3-10(4-2-9)23(24)25/h1-8H,(H,21,22)
InChIKeyNIPPPHUNSRVGEN-UHFFFAOYSA-N
XLogP5.66
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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

N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-nitroaniline
CID 5339495
4-iodo-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 11840307
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitroaniline
CID 2837615
2,3,5,6-tetrafluoro-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 4297577
N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acridin-9-amine
CID 44715002
3,4-dichloro-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 46495621
2-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 6299825
2-chloro-5-[5-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 2880979
N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-nitroaniline
CID 6063608
N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 2313614
N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 5193732
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 6178813

Frequently Asked Questions

What is the IUPAC name of 3,5,6-trichloro-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pyridin-2-amine?
The IUPAC name of 3,5,6-trichloro-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pyridin-2-amine (CID 3605941) is 3,5,6-trichloro-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pyridin-2-amine.
What is the SMILES notation for 3,5,6-trichloro-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pyridin-2-amine?
The canonical SMILES for 3,5,6-trichloro-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pyridin-2-amine is O=[N+]([O-])c1ccc(-c2ccc(C=NNc3nc(Cl)c(Cl)cc3Cl)o2)cc1.
What is the InChIKey of 3,5,6-trichloro-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pyridin-2-amine?
The InChIKey is NIPPPHUNSRVGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl3N4O3/c17-12-7-13(18)16(21-15(12)19)22-20-8-11-5-6-14(26-11)9-1-3-10(4-2-9)23(24)25/h1-8H,(H,21,22).
What are the key properties of 3,5,6-trichloro-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pyridin-2-amine?
3,5,6-trichloro-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pyridin-2-amine has a molecular weight of 411.63 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trichloro-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pyridin-2-amine is sourced from PubChem (CID 3605941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).