N-[(3-methoxy-5-nitrophenyl)methyl]pyrrol-1-amine

C12H13N3O3 — CID 81155058

IUPACN-[(3-methoxy-5-nitrophenyl)methyl]pyrrol-1-amine
SMILESCOc1cc(CNn2cccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O3/c1-18-12-7-10(6-11(8-12)15(16)17)9-13-14-4-2-3-5-14/h2-8,13H,9H2,1H3
InChIKeyQRYXXZVLALFMNO-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.15
Rot. Bonds5

About N-[(3-methoxy-5-nitrophenyl)methyl]pyrrol-1-amine

N-[(3-methoxy-5-nitrophenyl)methyl]pyrrol-1-amine (PubChem CID 81155058) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is N-[(3-methoxy-5-nitrophenyl)methyl]pyrrol-1-amine.

Molecular Properties

Compound NameN-[(3-methoxy-5-nitrophenyl)methyl]pyrrol-1-amine
PubChem CID81155058
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC NameN-[(3-methoxy-5-nitrophenyl)methyl]pyrrol-1-amine
SMILESCOc1cc(CNn2cccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O3/c1-18-12-7-10(6-11(8-12)15(16)17)9-13-14-4-2-3-5-14/h2-8,13H,9H2,1H3
InChIKeyQRYXXZVLALFMNO-UHFFFAOYSA-N
XLogP2.15
TPSA69.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3,5-dimethoxyphenyl)methyl]pyrrol-1-amine
CID 79090512
1-[(3-methoxy-5-nitrophenyl)methyl]pyrrole
CID 81166737
2,6-dibromo-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 107598994
N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 81149981
2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide
CID 81150122
N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-yn-2-amine
CID 81155265
3-[(3-methoxy-5-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol
CID 103993445
1-ethyl-3-[(3-methoxy-5-nitrophenyl)methyl]imidazol-2-one
CID 116624396
2,3-difluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 81146149
N-tert-butyl-2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide
CID 115356370
6-[(3-methoxy-5-nitrophenyl)methylamino]hexan-1-ol
CID 107851695
N-[(3-methoxy-5-nitrophenyl)methyl]pent-3-yn-1-amine
CID 116643816

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-5-nitrophenyl)methyl]pyrrol-1-amine?
The IUPAC name of N-[(3-methoxy-5-nitrophenyl)methyl]pyrrol-1-amine (CID 81155058) is N-[(3-methoxy-5-nitrophenyl)methyl]pyrrol-1-amine.
What is the SMILES notation for N-[(3-methoxy-5-nitrophenyl)methyl]pyrrol-1-amine?
The canonical SMILES for N-[(3-methoxy-5-nitrophenyl)methyl]pyrrol-1-amine is COc1cc(CNn2cccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-methoxy-5-nitrophenyl)methyl]pyrrol-1-amine?
The InChIKey is QRYXXZVLALFMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-18-12-7-10(6-11(8-12)15(16)17)9-13-14-4-2-3-5-14/h2-8,13H,9H2,1H3.
What are the key properties of N-[(3-methoxy-5-nitrophenyl)methyl]pyrrol-1-amine?
N-[(3-methoxy-5-nitrophenyl)methyl]pyrrol-1-amine has a molecular weight of 247.25 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-5-nitrophenyl)methyl]pyrrol-1-amine is sourced from PubChem (CID 81155058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).