N-(5-nitro-2-pyridinyl)-7H-benzo[d][1,3]benzodiazepine-6-carboxamide

C19H13N5O3 — CID 102517643

IUPACN-(5-nitro-2-pyridinyl)-7H-benzo[d][1,3]benzodiazepine-6-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cn1)C1=Nc2ccccc2-c2ccccc2N1
InChIInChI=1S/C19H13N5O3/c25-19(23-17-10-9-12(11-20-17)24(26)27)18-21-15-7-3-1-5-13(15)14-6-2-4-8-16(14)22-18/h1-11H,(H,21,22)(H,20,23,25)
InChIKeyFDCLJAQSFPZQPN-UHFFFAOYSA-N
MW359.35 g/mol
LogP3.75
Rot. Bonds3

About N-(5-nitro-2-pyridinyl)-7H-benzo[d][1,3]benzodiazepine-6-carboxamide

N-(5-nitro-2-pyridinyl)-7H-benzo[d][1,3]benzodiazepine-6-carboxamide (PubChem CID 102517643) has the molecular formula C19H13N5O3 and a molecular weight of 359.35 g/mol. Its IUPAC name is N-(5-nitro-2-pyridinyl)-7H-benzo[d][1,3]benzodiazepine-6-carboxamide.

Molecular Properties

Compound NameN-(5-nitro-2-pyridinyl)-7H-benzo[d][1,3]benzodiazepine-6-carboxamide
PubChem CID102517643
Molecular FormulaC19H13N5O3
Molecular Weight359.35 g/mol
Exact Mass359.10
IUPAC NameN-(5-nitro-2-pyridinyl)-7H-benzo[d][1,3]benzodiazepine-6-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cn1)C1=Nc2ccccc2-c2ccccc2N1
InChIInChI=1S/C19H13N5O3/c25-19(23-17-10-9-12(11-20-17)24(26)27)18-21-15-7-3-1-5-13(15)14-6-2-4-8-16(14)22-18/h1-11H,(H,21,22)(H,20,23,25)
InChIKeyFDCLJAQSFPZQPN-UHFFFAOYSA-N
XLogP3.75
TPSA109.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-nitro-2-pyridinyl)-7H-benzo[d][1,3]benzodiazepine-6-carboxamide?
The IUPAC name of N-(5-nitro-2-pyridinyl)-7H-benzo[d][1,3]benzodiazepine-6-carboxamide (CID 102517643) is N-(5-nitro-2-pyridinyl)-7H-benzo[d][1,3]benzodiazepine-6-carboxamide.
What is the SMILES notation for N-(5-nitro-2-pyridinyl)-7H-benzo[d][1,3]benzodiazepine-6-carboxamide?
The canonical SMILES for N-(5-nitro-2-pyridinyl)-7H-benzo[d][1,3]benzodiazepine-6-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cn1)C1=Nc2ccccc2-c2ccccc2N1.
What is the InChIKey of N-(5-nitro-2-pyridinyl)-7H-benzo[d][1,3]benzodiazepine-6-carboxamide?
The InChIKey is FDCLJAQSFPZQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O3/c25-19(23-17-10-9-12(11-20-17)24(26)27)18-21-15-7-3-1-5-13(15)14-6-2-4-8-16(14)22-18/h1-11H,(H,21,22)(H,20,23,25).
What are the key properties of N-(5-nitro-2-pyridinyl)-7H-benzo[d][1,3]benzodiazepine-6-carboxamide?
N-(5-nitro-2-pyridinyl)-7H-benzo[d][1,3]benzodiazepine-6-carboxamide has a molecular weight of 359.35 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-nitro-2-pyridinyl)-7H-benzo[d][1,3]benzodiazepine-6-carboxamide is sourced from PubChem (CID 102517643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).