N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitroaniline

C15H13N3O4 — CID 6079372

IUPACN-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitroaniline
SMILESC/C(=N/Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H13N3O4/c1-10(11-5-6-14-15(7-11)22-9-21-14)16-17-12-3-2-4-13(8-12)18(19)20/h2-8,17H,9H2,1H3/b16-10-
InChIKeySOHWUNVCOUZMGS-YBEGLDIGSA-N
MW299.29 g/mol
LogP3.16
Rot. Bonds4

About N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitroaniline

N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitroaniline (PubChem CID 6079372) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitroaniline.

Molecular Properties

Compound NameN-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitroaniline
PubChem CID6079372
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC NameN-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitroaniline
SMILESC/C(=N/Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H13N3O4/c1-10(11-5-6-14-15(7-11)22-9-21-14)16-17-12-3-2-4-13(8-12)18(19)20/h2-8,17H,9H2,1H3/b16-10-
InChIKeySOHWUNVCOUZMGS-YBEGLDIGSA-N
XLogP3.16
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(Z)-1-(3,4-difluorophenyl)ethylideneamino]-3-nitroaniline
CID 9077213
N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6265523
3-nitro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline
CID 46566982
3-nitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline
CID 4638584
5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-2-chlorobenzoate
CID 7416404
N-[1-(furan-2-yl)ethylideneamino]-3-nitroaniline
CID 3873452
4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzoic acid
CID 3974625
4-[(Z)-C-methyl-N-(3-nitroanilino)carbonimidoyl]-N-propylbenzenesulfonamide
CID 9077260
1-[4-[(Z)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenyl]pyrrolidin-2-one
CID 8973239
(2R)-2-(1,3-benzodioxol-5-ylamino)-N-(3-nitrophenyl)propanamide
CID 2466995
5-(3-nitrophenyl)-1,3-benzodioxole
CID 71197366
1-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylthiourea
CID 6941507

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitroaniline?
The IUPAC name of N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitroaniline (CID 6079372) is N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitroaniline.
What is the SMILES notation for N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitroaniline?
The canonical SMILES for N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitroaniline is C/C(=N/Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitroaniline?
The InChIKey is SOHWUNVCOUZMGS-YBEGLDIGSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-10(11-5-6-14-15(7-11)22-9-21-14)16-17-12-3-2-4-13(8-12)18(19)20/h2-8,17H,9H2,1H3/b16-10-.
What are the key properties of N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitroaniline?
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitroaniline has a molecular weight of 299.29 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitroaniline is sourced from PubChem (CID 6079372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).