N-(3-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-1-amine

C13H15N3O3 — CID 79106267

IUPACN-(3-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-1-amine
SMILESCOc1cc(Nn2c(C)ccc2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3/c1-9-4-5-10(2)15(9)14-11-6-7-12(16(17)18)13(8-11)19-3/h4-8,14H,1-3H3
InChIKeyHXPFHRGRDCHYOW-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.90
Rot. Bonds4

About N-(3-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-1-amine

N-(3-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-1-amine (PubChem CID 79106267) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is N-(3-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-1-amine.

Molecular Properties

Compound NameN-(3-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-1-amine
PubChem CID79106267
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC NameN-(3-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-1-amine
SMILESCOc1cc(Nn2c(C)ccc2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3/c1-9-4-5-10(2)15(9)14-11-6-7-12(16(17)18)13(8-11)19-3/h4-8,14H,1-3H3
InChIKeyHXPFHRGRDCHYOW-UHFFFAOYSA-N
XLogP2.90
TPSA69.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.90
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-methoxy-4-nitrophenyl)morpholin-4-amine
CID 83026270
N-(4-fluorophenyl)-3-methoxy-4-nitroaniline
CID 165348720
3-(3-methoxy-4-nitroanilino)propan-1-ol
CID 63670416
1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine
CID 63731081
4-N-(3-methoxy-4-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 79111166
N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-methoxy-4-nitroaniline
CID 75374087
N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-methoxy-4-nitroaniline
CID 97217982
1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
3-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline
CID 107269116
N-hexan-3-yl-3-methoxy-4-nitroaniline
CID 63671484
3-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 55232742

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-1-amine?
The IUPAC name of N-(3-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-1-amine (CID 79106267) is N-(3-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-1-amine.
What is the SMILES notation for N-(3-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-1-amine?
The canonical SMILES for N-(3-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-1-amine is COc1cc(Nn2c(C)ccc2C)ccc1[N+](=O)[O-].
What is the InChIKey of N-(3-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-1-amine?
The InChIKey is HXPFHRGRDCHYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9-4-5-10(2)15(9)14-11-6-7-12(16(17)18)13(8-11)19-3/h4-8,14H,1-3H3.
What are the key properties of N-(3-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-1-amine?
N-(3-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-1-amine has a molecular weight of 261.28 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-1-amine is sourced from PubChem (CID 79106267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).