1-[(2-methyl-3-nitrophenyl)methyl]azepane-2-carboxylic acid

C15H20N2O4 — CID 64563174

IUPAC1-[(2-methyl-3-nitrophenyl)methyl]azepane-2-carboxylic acid
SMILESCc1c(CN2CCCCCC2C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4/c1-11-12(6-5-8-13(11)17(20)21)10-16-9-4-2-3-7-14(16)15(18)19/h5-6,8,14H,2-4,7,9-10H2,1H3,(H,18,19)
InChIKeyLKKVUNYBBCEUOG-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.73
Rot. Bonds4

About 1-[(2-methyl-3-nitrophenyl)methyl]azepane-2-carboxylic acid

1-[(2-methyl-3-nitrophenyl)methyl]azepane-2-carboxylic acid (PubChem CID 64563174) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 1-[(2-methyl-3-nitrophenyl)methyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyl-3-nitrophenyl)methyl]azepane-2-carboxylic acid
PubChem CID64563174
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name1-[(2-methyl-3-nitrophenyl)methyl]azepane-2-carboxylic acid
SMILESCc1c(CN2CCCCCC2C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4/c1-11-12(6-5-8-13(11)17(20)21)10-16-9-4-2-3-7-14(16)15(18)19/h5-6,8,14H,2-4,7,9-10H2,1H3,(H,18,19)
InChIKeyLKKVUNYBBCEUOG-UHFFFAOYSA-N
XLogP2.73
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 163320874
(2S)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910425
1-[(5-fluoro-2-nitrophenyl)methyl]azepane-2-carboxylic acid
CID 64563737
N-[[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]ethanamine
CID 63847296
1-[(2-methyl-3-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid
CID 107439741
methyl (2R)-1-[(2-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833556
1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
CID 43443753
1-[(4-chloro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
CID 62101778
1-(naphthalen-1-ylmethyl)piperidine-2-carboxylic acid
CID 5212584
1-cyclopentyl-3-(2-methyl-3-nitrophenyl)propan-1-one
CID 113390093
1-[(2,3-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 43659073
(3R,6S)-6-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxamide
CID 95302032

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-3-nitrophenyl)methyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[(2-methyl-3-nitrophenyl)methyl]azepane-2-carboxylic acid (CID 64563174) is 1-[(2-methyl-3-nitrophenyl)methyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[(2-methyl-3-nitrophenyl)methyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[(2-methyl-3-nitrophenyl)methyl]azepane-2-carboxylic acid is Cc1c(CN2CCCCCC2C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[(2-methyl-3-nitrophenyl)methyl]azepane-2-carboxylic acid?
The InChIKey is LKKVUNYBBCEUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-11-12(6-5-8-13(11)17(20)21)10-16-9-4-2-3-7-14(16)15(18)19/h5-6,8,14H,2-4,7,9-10H2,1H3,(H,18,19).
What are the key properties of 1-[(2-methyl-3-nitrophenyl)methyl]azepane-2-carboxylic acid?
1-[(2-methyl-3-nitrophenyl)methyl]azepane-2-carboxylic acid has a molecular weight of 292.33 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-3-nitrophenyl)methyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64563174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).