4-(5-nitro-2-pyridinyl)-1,4-diazepane-1-carboxylic acid

C11H14N4O4 — CID 68559517

IUPAC4-(5-nitro-2-pyridinyl)-1,4-diazepane-1-carboxylic acid
SMILESO=C(O)N1CCCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C11H14N4O4/c16-11(17)14-5-1-4-13(6-7-14)10-3-2-9(8-12-10)15(18)19/h2-3,8H,1,4-7H2,(H,16,17)
InChIKeyHPSRPRHMFCTEMV-UHFFFAOYSA-N
MW266.26 g/mol
LogP1.18
Rot. Bonds2

About 4-(5-nitro-2-pyridinyl)-1,4-diazepane-1-carboxylic acid

4-(5-nitro-2-pyridinyl)-1,4-diazepane-1-carboxylic acid (PubChem CID 68559517) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is 4-(5-nitro-2-pyridinyl)-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-(5-nitro-2-pyridinyl)-1,4-diazepane-1-carboxylic acid
PubChem CID68559517
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Name4-(5-nitro-2-pyridinyl)-1,4-diazepane-1-carboxylic acid
SMILESO=C(O)N1CCCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C11H14N4O4/c16-11(17)14-5-1-4-13(6-7-14)10-3-2-9(8-12-10)15(18)19/h2-3,8H,1,4-7H2,(H,16,17)
InChIKeyHPSRPRHMFCTEMV-UHFFFAOYSA-N
XLogP1.18
TPSA99.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

(4-nitrophenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 28526442
(2-methylphenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 28526118
trans-(1S,2S)-2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 7189106
2-amino-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 61259070
2-hydroxyethyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 79342229
4-(5-nitro-2-pyridinyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide
CID 28526268
4,4-dimethyl-1-(5-nitro-2-pyridinyl)azepane
CID 133323311
1-ethyl-4-(5-nitro-2-pyridinyl)piperazine
CID 2848980
6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 133271157
[1-(5-nitro-2-pyridinyl)piperidin-3-yl]methanol
CID 2859766
(4,5-dimethylthiophen-3-yl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone
CID 84556493
(5-methylsulfonyl-2-piperidin-1-ylphenyl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone
CID 59706463

Frequently Asked Questions

What is the IUPAC name of 4-(5-nitro-2-pyridinyl)-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 4-(5-nitro-2-pyridinyl)-1,4-diazepane-1-carboxylic acid (CID 68559517) is 4-(5-nitro-2-pyridinyl)-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 4-(5-nitro-2-pyridinyl)-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 4-(5-nitro-2-pyridinyl)-1,4-diazepane-1-carboxylic acid is O=C(O)N1CCCN(c2ccc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of 4-(5-nitro-2-pyridinyl)-1,4-diazepane-1-carboxylic acid?
The InChIKey is HPSRPRHMFCTEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4/c16-11(17)14-5-1-4-13(6-7-14)10-3-2-9(8-12-10)15(18)19/h2-3,8H,1,4-7H2,(H,16,17).
What are the key properties of 4-(5-nitro-2-pyridinyl)-1,4-diazepane-1-carboxylic acid?
4-(5-nitro-2-pyridinyl)-1,4-diazepane-1-carboxylic acid has a molecular weight of 266.26 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-nitro-2-pyridinyl)-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 68559517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).