N-[(3-ethoxyphenyl)methylideneamino]-3-nitroaniline

C15H15N3O3 — CID 110842391

IUPACN-[(3-ethoxyphenyl)methylideneamino]-3-nitroaniline
SMILESCCOc1cccc(C=NNc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H15N3O3/c1-2-21-15-8-3-5-12(9-15)11-16-17-13-6-4-7-14(10-13)18(19)20/h3-11,17H,2H2,1H3
InChIKeyCAQUKAQVERTZLS-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.44
Rot. Bonds6

About N-[(3-ethoxyphenyl)methylideneamino]-3-nitroaniline

N-[(3-ethoxyphenyl)methylideneamino]-3-nitroaniline (PubChem CID 110842391) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is N-[(3-ethoxyphenyl)methylideneamino]-3-nitroaniline.

Molecular Properties

Compound NameN-[(3-ethoxyphenyl)methylideneamino]-3-nitroaniline
PubChem CID110842391
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC NameN-[(3-ethoxyphenyl)methylideneamino]-3-nitroaniline
SMILESCCOc1cccc(C=NNc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H15N3O3/c1-2-21-15-8-3-5-12(9-15)11-16-17-13-6-4-7-14(10-13)18(19)20/h3-11,17H,2H2,1H3
InChIKeyCAQUKAQVERTZLS-UHFFFAOYSA-N
XLogP3.44
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2-ethoxy-4-[[(3-nitrophenyl)hydrazinylidene]methyl]phenol
CID 5098428
N-[(3-ethoxyphenyl)methylideneamino]aniline
CID 169381619
N-[(E)-(3-butoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506439
3-[(Z)-[(3-nitrophenyl)hydrazinylidene]methyl]phenol
CID 9077514
N-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-nitroaniline
CID 110842266
N-[(4-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 3290260
2-chloro-6-ethoxy-4-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]phenol
CID 135730506
4-methoxy-N-[(E)-(3-nitrophenyl)methylideneamino]aniline
CID 110509079
N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-3-nitroaniline
CID 5213001
N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-nitroaniline
CID 5332551
3-chloro-N-[(Z)-(3-nitrophenyl)methylideneamino]aniline
CID 9076615
N-(4-ethoxyphenyl)-N'-[(3-nitrophenyl)methylideneamino]oxamide
CID 3528185

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxyphenyl)methylideneamino]-3-nitroaniline?
The IUPAC name of N-[(3-ethoxyphenyl)methylideneamino]-3-nitroaniline (CID 110842391) is N-[(3-ethoxyphenyl)methylideneamino]-3-nitroaniline.
What is the SMILES notation for N-[(3-ethoxyphenyl)methylideneamino]-3-nitroaniline?
The canonical SMILES for N-[(3-ethoxyphenyl)methylideneamino]-3-nitroaniline is CCOc1cccc(C=NNc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[(3-ethoxyphenyl)methylideneamino]-3-nitroaniline?
The InChIKey is CAQUKAQVERTZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-2-21-15-8-3-5-12(9-15)11-16-17-13-6-4-7-14(10-13)18(19)20/h3-11,17H,2H2,1H3.
What are the key properties of N-[(3-ethoxyphenyl)methylideneamino]-3-nitroaniline?
N-[(3-ethoxyphenyl)methylideneamino]-3-nitroaniline has a molecular weight of 285.30 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxyphenyl)methylideneamino]-3-nitroaniline is sourced from PubChem (CID 110842391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).