2-chloro-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]pyridine-3-carboxamide

C17H12ClN5O3 — CID 4045024

IUPAC2-chloro-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]pyridine-3-carboxamide
SMILESO=C(NN=Cc1cccn1-c1cccc([N+](=O)[O-])c1)c1cccnc1Cl
InChIInChI=1S/C17H12ClN5O3/c18-16-15(7-2-8-19-16)17(24)21-20-11-14-6-3-9-22(14)12-4-1-5-13(10-12)23(25)26/h1-11H,(H,21,24)
InChIKeyWOWASNPCUKMWSP-UHFFFAOYSA-N
MW369.77 g/mol
LogP3.20
Rot. Bonds5

About 2-chloro-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]pyridine-3-carboxamide

2-chloro-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]pyridine-3-carboxamide (PubChem CID 4045024) has the molecular formula C17H12ClN5O3 and a molecular weight of 369.77 g/mol. Its IUPAC name is 2-chloro-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]pyridine-3-carboxamide
PubChem CID4045024
Molecular FormulaC17H12ClN5O3
Molecular Weight369.77 g/mol
Exact Mass369.06
IUPAC Name2-chloro-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]pyridine-3-carboxamide
SMILESO=C(NN=Cc1cccn1-c1cccc([N+](=O)[O-])c1)c1cccnc1Cl
InChIInChI=1S/C17H12ClN5O3/c18-16-15(7-2-8-19-16)17(24)21-20-11-14-6-3-9-22(14)12-4-1-5-13(10-12)23(25)26/h1-11H,(H,21,24)
InChIKeyWOWASNPCUKMWSP-UHFFFAOYSA-N
XLogP3.20
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.77
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'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

2-chloro-N-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]pyridine-3-carboxamide
CID 3969899
3-methoxy-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]naphthalene-2-carboxamide
CID 5133184
4-acetamido-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 3894986
3-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126092012
2-chloro-N-[(5-nitrofuran-2-yl)methylideneamino]pyridine-3-carboxamide
CID 3430896
3-bromo-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 5452566
3-[2-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126081987
4-[2-[(Z)-[[2-(3-nitrophenyl)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 7340677
3-acetamido-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 6111109
N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3,4-dichlorobenzamide
CID 126025346
N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-5-nitropyridin-2-amine
CID 126026118
N-[(Z)-[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-3-nitropyridin-2-amine
CID 126072265

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]pyridine-3-carboxamide (CID 4045024) is 2-chloro-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]pyridine-3-carboxamide is O=C(NN=Cc1cccn1-c1cccc([N+](=O)[O-])c1)c1cccnc1Cl.
What is the InChIKey of 2-chloro-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]pyridine-3-carboxamide?
The InChIKey is WOWASNPCUKMWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O3/c18-16-15(7-2-8-19-16)17(24)21-20-11-14-6-3-9-22(14)12-4-1-5-13(10-12)23(25)26/h1-11H,(H,21,24).
What are the key properties of 2-chloro-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]pyridine-3-carboxamide?
2-chloro-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]pyridine-3-carboxamide has a molecular weight of 369.77 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 4045024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).