4-ethoxy-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline

C13H15N3O3 — CID 66410055

IUPAC4-ethoxy-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
SMILESCCOc1ccc(NCc2cc[nH]c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O3/c1-2-19-11-3-4-12(13(7-11)16(17)18)15-9-10-5-6-14-8-10/h3-8,14-15H,2,9H2,1H3
InChIKeyNPOZHIOKHOBAHA-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.93
Rot. Bonds6

About 4-ethoxy-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline

4-ethoxy-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline (PubChem CID 66410055) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-ethoxy-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-ethoxy-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
PubChem CID66410055
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name4-ethoxy-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
SMILESCCOc1ccc(NCc2cc[nH]c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O3/c1-2-19-11-3-4-12(13(7-11)16(17)18)15-9-10-5-6-14-8-10/h3-8,14-15H,2,9H2,1H3
InChIKeyNPOZHIOKHOBAHA-UHFFFAOYSA-N
XLogP2.93
TPSA80.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

3-nitro-4-(1H-pyrrol-3-ylmethylamino)phenol
CID 66410058
4-bromo-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66408311
4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
CID 60781055
N-[(3-chlorophenyl)methyl]-4-ethoxy-2-nitroaniline
CID 60780960
N-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline
CID 61323922
4-ethoxy-N-[(1-ethylpyrrol-2-yl)methyl]-2-nitroaniline
CID 66411361
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline
CID 79569430
N-[(6-bromo-2-pyridinyl)methyl]-4-ethoxy-2-nitroaniline
CID 115938093
N-(4-ethoxy-2-nitrophenyl)methanesulfonamide
CID 60640247
2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66410071
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
2-(4-ethoxy-2-nitroanilino)-1-(4-methylphenyl)ethanone
CID 110825909

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline?
The IUPAC name of 4-ethoxy-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline (CID 66410055) is 4-ethoxy-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline.
What is the SMILES notation for 4-ethoxy-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline?
The canonical SMILES for 4-ethoxy-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline is CCOc1ccc(NCc2cc[nH]c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-ethoxy-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline?
The InChIKey is NPOZHIOKHOBAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-2-19-11-3-4-12(13(7-11)16(17)18)15-9-10-5-6-14-8-10/h3-8,14-15H,2,9H2,1H3.
What are the key properties of 4-ethoxy-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline?
4-ethoxy-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline has a molecular weight of 261.28 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline is sourced from PubChem (CID 66410055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).