N-[4-[(N'-nitrocarbamimidoyl)amino]phenyl]pyridine-2-carboxamide

C13H12N6O3 — CID 135517979

IUPACN-[4-[(N'-nitrocarbamimidoyl)amino]phenyl]pyridine-2-carboxamide
SMILESNC(=N[N+](=O)[O-])Nc1ccc(NC(=O)c2ccccn2)cc1
InChIInChI=1S/C13H12N6O3/c14-13(18-19(21)22)17-10-6-4-9(5-7-10)16-12(20)11-3-1-2-8-15-11/h1-8H,(H,16,20)(H3,14,17,18)
InChIKeyQRUCWKYUVADYMU-UHFFFAOYSA-N
MW300.28 g/mol
LogP1.25
Rot. Bonds4

About N-[4-[(N'-nitrocarbamimidoyl)amino]phenyl]pyridine-2-carboxamide

N-[4-[(N'-nitrocarbamimidoyl)amino]phenyl]pyridine-2-carboxamide (PubChem CID 135517979) has the molecular formula C13H12N6O3 and a molecular weight of 300.28 g/mol. Its IUPAC name is N-[4-[(N'-nitrocarbamimidoyl)amino]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(N'-nitrocarbamimidoyl)amino]phenyl]pyridine-2-carboxamide
PubChem CID135517979
Molecular FormulaC13H12N6O3
Molecular Weight300.28 g/mol
Exact Mass300.10
IUPAC NameN-[4-[(N'-nitrocarbamimidoyl)amino]phenyl]pyridine-2-carboxamide
SMILESNC(=N[N+](=O)[O-])Nc1ccc(NC(=O)c2ccccn2)cc1
InChIInChI=1S/C13H12N6O3/c14-13(18-19(21)22)17-10-6-4-9(5-7-10)16-12(20)11-3-1-2-8-15-11/h1-8H,(H,16,20)(H3,14,17,18)
InChIKeyQRUCWKYUVADYMU-UHFFFAOYSA-N
XLogP1.25
TPSA135.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[(E)-N'-nitrocarbamimidoyl]amino]phenyl]furan-2-carboxamide
CID 135504273
4-(pyridine-2-carbonylamino)benzoic acid
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N-[4-(3-amino-3-oxopropyl)phenyl]pyridine-2-carboxamide
CID 175723689
N-(4-pyridin-2-ylphenyl)pyridine-2-carboxamide
CID 110461625
N-(4-benzoylphenyl)pyridine-2-carboxamide
CID 157248993
N-(4-methoxyphenyl)pyridine-2-carboxamide
CID 821516
dichloromanganese;bis(N-(4-methylphenyl)pyridine-2-carboxamide)
CID 11455628
N-[4-(2-hydroxyethyl)phenyl]pyridine-2-carboxamide
CID 61223962
N-[4-(2-chloroethyl)phenyl]pyridine-2-carboxamide
CID 113272163
N-(3-amino-4-methylphenyl)pyridine-2-carboxamide
CID 24707912
N-(3,4-difluorophenyl)pyridine-2-carboxamide
CID 2571943
N-[4-(methylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide
CID 146154862

Frequently Asked Questions

What is the IUPAC name of N-[4-[(N'-nitrocarbamimidoyl)amino]phenyl]pyridine-2-carboxamide?
The IUPAC name of N-[4-[(N'-nitrocarbamimidoyl)amino]phenyl]pyridine-2-carboxamide (CID 135517979) is N-[4-[(N'-nitrocarbamimidoyl)amino]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(N'-nitrocarbamimidoyl)amino]phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[4-[(N'-nitrocarbamimidoyl)amino]phenyl]pyridine-2-carboxamide is NC(=N[N+](=O)[O-])Nc1ccc(NC(=O)c2ccccn2)cc1.
What is the InChIKey of N-[4-[(N'-nitrocarbamimidoyl)amino]phenyl]pyridine-2-carboxamide?
The InChIKey is QRUCWKYUVADYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O3/c14-13(18-19(21)22)17-10-6-4-9(5-7-10)16-12(20)11-3-1-2-8-15-11/h1-8H,(H,16,20)(H3,14,17,18).
What are the key properties of N-[4-[(N'-nitrocarbamimidoyl)amino]phenyl]pyridine-2-carboxamide?
N-[4-[(N'-nitrocarbamimidoyl)amino]phenyl]pyridine-2-carboxamide has a molecular weight of 300.28 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(N'-nitrocarbamimidoyl)amino]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 135517979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).