[1-[(5-chloro-2-nitrophenyl)methyl]pyrrol-3-yl]methanamine

C12H12ClN3O2 — CID 79580932

IUPAC[1-[(5-chloro-2-nitrophenyl)methyl]pyrrol-3-yl]methanamine
SMILESNCc1ccn(Cc2cc(Cl)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C12H12ClN3O2/c13-11-1-2-12(16(17)18)10(5-11)8-15-4-3-9(6-14)7-15/h1-5,7H,6,8,14H2
InChIKeyZWMAQUGFVPSTCI-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.56
Rot. Bonds4

About [1-[(5-chloro-2-nitrophenyl)methyl]pyrrol-3-yl]methanamine

[1-[(5-chloro-2-nitrophenyl)methyl]pyrrol-3-yl]methanamine (PubChem CID 79580932) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is [1-[(5-chloro-2-nitrophenyl)methyl]pyrrol-3-yl]methanamine.

Molecular Properties

Compound Name[1-[(5-chloro-2-nitrophenyl)methyl]pyrrol-3-yl]methanamine
PubChem CID79580932
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name[1-[(5-chloro-2-nitrophenyl)methyl]pyrrol-3-yl]methanamine
SMILESNCc1ccn(Cc2cc(Cl)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C12H12ClN3O2/c13-11-1-2-12(16(17)18)10(5-11)8-15-4-3-9(6-14)7-15/h1-5,7H,6,8,14H2
InChIKeyZWMAQUGFVPSTCI-UHFFFAOYSA-N
XLogP2.56
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.56
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-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-2-amine
CID 66399693
N-[[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 66405526
[1-[(5-chloro-2-nitrophenyl)methyl]pyrrol-2-yl]methanol
CID 79580068
3-[(5-chloro-2-nitrophenyl)methyl]-1,3-thiazol-2-one
CID 115669198
5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-nitroaniline
CID 66414531
N'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 79580674
4-(2-chloroethyl)-1-[(5-chloro-2-nitrophenyl)methyl]triazole
CID 79580075
1-[(5-chloro-2-nitrophenyl)methyl]pyrimidine-2,4-dione
CID 79580591
1-[(5-chloro-2-nitrophenyl)methyl]pyrazol-4-ol
CID 116799335
2-[1-[(5-chloro-2-nitrophenyl)methyl]triazol-4-yl]acetic acid
CID 107461560
[1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-3-yl]methanamine
CID 102617081
1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917489

Frequently Asked Questions

What is the IUPAC name of [1-[(5-chloro-2-nitrophenyl)methyl]pyrrol-3-yl]methanamine?
The IUPAC name of [1-[(5-chloro-2-nitrophenyl)methyl]pyrrol-3-yl]methanamine (CID 79580932) is [1-[(5-chloro-2-nitrophenyl)methyl]pyrrol-3-yl]methanamine.
What is the SMILES notation for [1-[(5-chloro-2-nitrophenyl)methyl]pyrrol-3-yl]methanamine?
The canonical SMILES for [1-[(5-chloro-2-nitrophenyl)methyl]pyrrol-3-yl]methanamine is NCc1ccn(Cc2cc(Cl)ccc2[N+](=O)[O-])c1.
What is the InChIKey of [1-[(5-chloro-2-nitrophenyl)methyl]pyrrol-3-yl]methanamine?
The InChIKey is ZWMAQUGFVPSTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c13-11-1-2-12(16(17)18)10(5-11)8-15-4-3-9(6-14)7-15/h1-5,7H,6,8,14H2.
What are the key properties of [1-[(5-chloro-2-nitrophenyl)methyl]pyrrol-3-yl]methanamine?
[1-[(5-chloro-2-nitrophenyl)methyl]pyrrol-3-yl]methanamine has a molecular weight of 265.70 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-chloro-2-nitrophenyl)methyl]pyrrol-3-yl]methanamine is sourced from PubChem (CID 79580932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).