[1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone

C15H13ClN2O3 — CID 79108636

IUPAC[1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone
SMILESO=C(c1ccn(Cc2ccc([N+](=O)[O-])cc2Cl)c1)C1CC1
InChIInChI=1S/C15H13ClN2O3/c16-14-7-13(18(20)21)4-3-11(14)8-17-6-5-12(9-17)15(19)10-1-2-10/h3-7,9-10H,1-2,8H2
InChIKeyVEPIWBVVIUKLFR-UHFFFAOYSA-N
MW304.73 g/mol
LogP3.69
Rot. Bonds5

About [1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone

[1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone (PubChem CID 79108636) has the molecular formula C15H13ClN2O3 and a molecular weight of 304.73 g/mol. Its IUPAC name is [1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone
PubChem CID79108636
Molecular FormulaC15H13ClN2O3
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC Name[1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone
SMILESO=C(c1ccn(Cc2ccc([N+](=O)[O-])cc2Cl)c1)C1CC1
InChIInChI=1S/C15H13ClN2O3/c16-14-7-13(18(20)21)4-3-11(14)8-17-6-5-12(9-17)15(19)10-1-2-10/h3-7,9-10H,1-2,8H2
InChIKeyVEPIWBVVIUKLFR-UHFFFAOYSA-N
XLogP3.69
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.69
H-Bond Donors ≤ 50
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-4-methylphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone
CID 106865802
[1-[(5-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone
CID 103047356
1-[(2-chloro-4-nitrophenyl)methyl]pyrrole
CID 63811596
1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]propan-2-amine
CID 66399070
cyclopropyl-[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]methanone
CID 79097570
(2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 94333083
[1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanol
CID 62022542
4-[(2-chloro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid
CID 114450930
[(2S)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 66262013
methyl 1-[(2-chloro-4-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115536949
2-(2-chloro-4-nitrophenyl)ethanethioic S-acid
CID 91621429
2-[4-[(2-chloro-4-nitrophenyl)methyl]piperazin-1-yl]acetonitrile
CID 63336937

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone?
The IUPAC name of [1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone (CID 79108636) is [1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone?
The canonical SMILES for [1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone is O=C(c1ccn(Cc2ccc([N+](=O)[O-])cc2Cl)c1)C1CC1.
What is the InChIKey of [1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone?
The InChIKey is VEPIWBVVIUKLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3/c16-14-7-13(18(20)21)4-3-11(14)8-17-6-5-12(9-17)15(19)10-1-2-10/h3-7,9-10H,1-2,8H2.
What are the key properties of [1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone?
[1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone has a molecular weight of 304.73 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 79108636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).