1-[(2-chloro-6-nitrophenyl)methyl]pyrrole-2-carboxylic acid

C12H9ClN2O4 — CID 79104409

IUPAC1-[(2-chloro-6-nitrophenyl)methyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H9ClN2O4/c13-9-3-1-4-10(15(18)19)8(9)7-14-6-2-5-11(14)12(16)17/h1-6H,7H2,(H,16,17)
InChIKeyBVDZCWJSXSXIKA-UHFFFAOYSA-N
MW280.67 g/mol
LogP2.80
Rot. Bonds4

About 1-[(2-chloro-6-nitrophenyl)methyl]pyrrole-2-carboxylic acid

1-[(2-chloro-6-nitrophenyl)methyl]pyrrole-2-carboxylic acid (PubChem CID 79104409) has the molecular formula C12H9ClN2O4 and a molecular weight of 280.67 g/mol. Its IUPAC name is 1-[(2-chloro-6-nitrophenyl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-6-nitrophenyl)methyl]pyrrole-2-carboxylic acid
PubChem CID79104409
Molecular FormulaC12H9ClN2O4
Molecular Weight280.67 g/mol
Exact Mass280.03
IUPAC Name1-[(2-chloro-6-nitrophenyl)methyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H9ClN2O4/c13-9-3-1-4-10(15(18)19)8(9)7-14-6-2-5-11(14)12(16)17/h1-6H,7H2,(H,16,17)
InChIKeyBVDZCWJSXSXIKA-UHFFFAOYSA-N
XLogP2.80
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 52.80
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

N-[[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 66400792
2-[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]acetic acid
CID 107461700
1-[(2,6-dichlorophenyl)methyl]-7-nitroindole
CID 114936176
2-[1-[(2-chloro-6-nitrophenyl)methyl]piperidin-2-yl]acetic acid
CID 63747020
1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63745665
N-[[1-[(2-chloro-6-nitrophenyl)methyl]imidazol-2-yl]methyl]ethanamine
CID 63746341
6-bromo-1-[(2-chloro-6-nitrophenyl)methyl]indole
CID 116621911
1-[(4-methoxy-3-nitrophenyl)methyl]pyrrole-2-carboxylic acid
CID 79113726
2-chloro-6-nitrobenzoic acid
CID 170923318
ethyl 1-[(2,6-dichlorophenyl)methyl]pyrrole-2-carboxylate
CID 105422030
1-[1-[(2-chloro-6-nitrophenyl)methyl]imidazol-2-yl]propan-2-amine
CID 63745843
1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpiperidin-3-ol
CID 104953057

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-nitrophenyl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[(2-chloro-6-nitrophenyl)methyl]pyrrole-2-carboxylic acid (CID 79104409) is 1-[(2-chloro-6-nitrophenyl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-6-nitrophenyl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-6-nitrophenyl)methyl]pyrrole-2-carboxylic acid is O=C(O)c1cccn1Cc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[(2-chloro-6-nitrophenyl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is BVDZCWJSXSXIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4/c13-9-3-1-4-10(15(18)19)8(9)7-14-6-2-5-11(14)12(16)17/h1-6H,7H2,(H,16,17).
What are the key properties of 1-[(2-chloro-6-nitrophenyl)methyl]pyrrole-2-carboxylic acid?
1-[(2-chloro-6-nitrophenyl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 280.67 g/mol, XLogP of 2.80, 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]pyrrole-2-carboxylic acid is sourced from PubChem (CID 79104409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).