2-nitro-4-(pyrrolidin-1-ylmethyl)benzoyl chloride

C12H13ClN2O3 — CID 87306901

IUPAC2-nitro-4-(pyrrolidin-1-ylmethyl)benzoyl chloride
SMILESO=C(Cl)c1ccc(CN2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN2O3/c13-12(16)10-4-3-9(7-11(10)15(17)18)8-14-5-1-2-6-14/h3-4,7H,1-2,5-6,8H2
InChIKeyQPPKHFZAZMNYEB-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.57
Rot. Bonds4

About 2-nitro-4-(pyrrolidin-1-ylmethyl)benzoyl chloride

2-nitro-4-(pyrrolidin-1-ylmethyl)benzoyl chloride (PubChem CID 87306901) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 2-nitro-4-(pyrrolidin-1-ylmethyl)benzoyl chloride.

Molecular Properties

Compound Name2-nitro-4-(pyrrolidin-1-ylmethyl)benzoyl chloride
PubChem CID87306901
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name2-nitro-4-(pyrrolidin-1-ylmethyl)benzoyl chloride
SMILESO=C(Cl)c1ccc(CN2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN2O3/c13-12(16)10-4-3-9(7-11(10)15(17)18)8-14-5-1-2-6-14/h3-4,7H,1-2,5-6,8H2
InChIKeyQPPKHFZAZMNYEB-UHFFFAOYSA-N
XLogP2.57
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-nitro-4-(piperidin-1-ylmethyl)phenyl]propan-2-one
CID 70128585
4-(azepan-1-ylmethyl)-2-nitroaniline
CID 62184254
4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline
CID 62183054
4-(3,4-dichlorophenyl)-2-nitro-N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide
CID 67551380
2-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 925691
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-nitro-4-(piperidin-1-ylmethyl)benzamide
CID 68672122
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-iodo-4-nitrobenzamide
CID 60622884
1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 103795236
1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperidin-3-ol
CID 115873581
3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid
CID 21182684
4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl chloride;hydrochloride
CID 86643841
1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906663

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-(pyrrolidin-1-ylmethyl)benzoyl chloride?
The IUPAC name of 2-nitro-4-(pyrrolidin-1-ylmethyl)benzoyl chloride (CID 87306901) is 2-nitro-4-(pyrrolidin-1-ylmethyl)benzoyl chloride.
What is the SMILES notation for 2-nitro-4-(pyrrolidin-1-ylmethyl)benzoyl chloride?
The canonical SMILES for 2-nitro-4-(pyrrolidin-1-ylmethyl)benzoyl chloride is O=C(Cl)c1ccc(CN2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-4-(pyrrolidin-1-ylmethyl)benzoyl chloride?
The InChIKey is QPPKHFZAZMNYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c13-12(16)10-4-3-9(7-11(10)15(17)18)8-14-5-1-2-6-14/h3-4,7H,1-2,5-6,8H2.
What are the key properties of 2-nitro-4-(pyrrolidin-1-ylmethyl)benzoyl chloride?
2-nitro-4-(pyrrolidin-1-ylmethyl)benzoyl chloride has a molecular weight of 268.70 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(pyrrolidin-1-ylmethyl)benzoyl chloride is sourced from PubChem (CID 87306901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).