1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid

C13H15ClN2O4 — CID 63745665

IUPAC1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(Cc2c(Cl)cccc2[N+](=O)[O-])CC1C(=O)O
InChIInChI=1S/C13H15ClN2O4/c1-8-5-15(6-9(8)13(17)18)7-10-11(14)3-2-4-12(10)16(19)20/h2-4,8-9H,5-7H2,1H3,(H,17,18)
InChIKeyHJCOBOQODNFXFU-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.40
Rot. Bonds4

About 1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid

1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63745665) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63745665
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(Cc2c(Cl)cccc2[N+](=O)[O-])CC1C(=O)O
InChIInChI=1S/C13H15ClN2O4/c1-8-5-15(6-9(8)13(17)18)7-10-11(14)3-2-4-12(10)16(19)20/h2-4,8-9H,5-7H2,1H3,(H,17,18)
InChIKeyHJCOBOQODNFXFU-UHFFFAOYSA-N
XLogP2.40
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.40
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

1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpiperidin-3-ol
CID 104953057
1-[(2-chloro-6-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 113456615
(3S,4S)-1-[2-(2-chloro-6-fluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120766
(NE)-N-[1-[(2-chloro-6-nitrophenyl)methyl]-3-ethylpiperidin-4-ylidene]hydroxylamine
CID 114509523
1-[(2-chloro-6-nitrophenyl)methyl]pyrrole-2-carboxylic acid
CID 79104409
2-[1-[(2-chloro-6-nitrophenyl)methyl]piperidin-2-yl]acetic acid
CID 63747020
1-[(3-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 81155927
(3-amino-4-methylpyrrolidin-1-yl)-(2-chloro-6-nitrophenyl)methanone
CID 103576019
1-(2-chloro-6-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79372268
2-[(2-chloro-6-nitrophenyl)methyl]-3-methylbutanoic acid
CID 55243228
2-[(2-chloro-6-nitrophenyl)methyl]butanoic acid
CID 63745830
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid (CID 63745665) is 1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid is CC1CN(Cc2c(Cl)cccc2[N+](=O)[O-])CC1C(=O)O.
What is the InChIKey of 1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is HJCOBOQODNFXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-8-5-15(6-9(8)13(17)18)7-10-11(14)3-2-4-12(10)16(19)20/h2-4,8-9H,5-7H2,1H3,(H,17,18).
What are the key properties of 1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 298.73 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63745665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).