N-[(E)-ethylideneamino]-3-nitroaniline

C8H9N3O2 — CID 13200787

IUPACN-[(E)-ethylideneamino]-3-nitroaniline
SMILESC/C=N/Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H9N3O2/c1-2-9-10-7-4-3-5-8(6-7)11(12)13/h2-6,10H,1H3/b9-2+
InChIKeyTWNIVRGCQWMALE-XNWCZRBMSA-N
MW179.18 g/mol
LogP2.01
Rot. Bonds3

About N-[(E)-ethylideneamino]-3-nitroaniline

N-[(E)-ethylideneamino]-3-nitroaniline (PubChem CID 13200787) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is N-[(E)-ethylideneamino]-3-nitroaniline.

Molecular Properties

Compound NameN-[(E)-ethylideneamino]-3-nitroaniline
PubChem CID13200787
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC NameN-[(E)-ethylideneamino]-3-nitroaniline
SMILESC/C=N/Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H9N3O2/c1-2-9-10-7-4-3-5-8(6-7)11(12)13/h2-6,10H,1H3/b9-2+
InChIKeyTWNIVRGCQWMALE-XNWCZRBMSA-N
XLogP2.01
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(2-chloroethylideneamino)-3-nitroaniline
CID 110842338
N-[(Z)-2-ethylbutylideneamino]-3-nitroaniline
CID 9077557
N-[(2-methylphenyl)methylideneamino]-3-nitroaniline
CID 4617596
3-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]aniline
CID 3634542
3-nitro-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline
CID 9077539
N-[(4-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 3290260
3-[(Z)-[(3-nitrophenyl)hydrazinylidene]methyl]phenol
CID 9077514
3-nitro-N-[(4-phenylphenyl)methylideneamino]aniline
CID 5110407
N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitroaniline
CID 6908593
N-[(Z)-(2-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 6051173
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-nitroaniline
CID 9077545
3-nitro-N-[(4-propan-2-ylsulfanylphenyl)methylideneamino]aniline
CID 110842339

Frequently Asked Questions

What is the IUPAC name of N-[(E)-ethylideneamino]-3-nitroaniline?
The IUPAC name of N-[(E)-ethylideneamino]-3-nitroaniline (CID 13200787) is N-[(E)-ethylideneamino]-3-nitroaniline.
What is the SMILES notation for N-[(E)-ethylideneamino]-3-nitroaniline?
The canonical SMILES for N-[(E)-ethylideneamino]-3-nitroaniline is C/C=N/Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-ethylideneamino]-3-nitroaniline?
The InChIKey is TWNIVRGCQWMALE-XNWCZRBMSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-2-9-10-7-4-3-5-8(6-7)11(12)13/h2-6,10H,1H3/b9-2+.
What are the key properties of N-[(E)-ethylideneamino]-3-nitroaniline?
N-[(E)-ethylideneamino]-3-nitroaniline has a molecular weight of 179.18 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-ethylideneamino]-3-nitroaniline is sourced from PubChem (CID 13200787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).