N-[1-(3-methylbenzo[h]quinoxalin-2-yl)ethylideneamino]-4-nitroaniline

C21H17N5O2 — CID 2749306

IUPACN-[1-(3-methylbenzo[h]quinoxalin-2-yl)ethylideneamino]-4-nitroaniline
SMILESCC(=NNc1ccc([N+](=O)[O-])cc1)c1nc2c(ccc3ccccc32)nc1C
InChIInChI=1S/C21H17N5O2/c1-13-20(14(2)24-25-16-8-10-17(11-9-16)26(27)28)23-21-18-6-4-3-5-15(18)7-12-19(21)22-13/h3-12,25H,1-2H3
InChIKeyKQOHNCDRIOLWAT-UHFFFAOYSA-N
MW371.40 g/mol
LogP4.84
Rot. Bonds4

About N-[1-(3-methylbenzo[h]quinoxalin-2-yl)ethylideneamino]-4-nitroaniline

N-[1-(3-methylbenzo[h]quinoxalin-2-yl)ethylideneamino]-4-nitroaniline (PubChem CID 2749306) has the molecular formula C21H17N5O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is N-[1-(3-methylbenzo[h]quinoxalin-2-yl)ethylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[1-(3-methylbenzo[h]quinoxalin-2-yl)ethylideneamino]-4-nitroaniline
PubChem CID2749306
Molecular FormulaC21H17N5O2
Molecular Weight371.40 g/mol
Exact Mass371.14
IUPAC NameN-[1-(3-methylbenzo[h]quinoxalin-2-yl)ethylideneamino]-4-nitroaniline
SMILESCC(=NNc1ccc([N+](=O)[O-])cc1)c1nc2c(ccc3ccccc32)nc1C
InChIInChI=1S/C21H17N5O2/c1-13-20(14(2)24-25-16-8-10-17(11-9-16)26(27)28)23-21-18-6-4-3-5-15(18)7-12-19(21)22-13/h3-12,25H,1-2H3
InChIKeyKQOHNCDRIOLWAT-UHFFFAOYSA-N
XLogP4.84
TPSA93.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.84
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-methylbenzo[h]quinoxalin-2-yl)ethylideneamino]aniline
CID 2749305
4-nitro-N-[(Z)-1-phenylethylideneamino]aniline
CID 6104616
4-nitro-N-(1-phenylpropan-2-ylideneamino)aniline
CID 4640620
4-nitro-N-[(E)-1-phenylpropan-2-ylideneamino]aniline
CID 6172968
ethyl (2Z)-2-[(4-nitrophenyl)hydrazinylidene]-2-phenylacetate
CID 139126030
(1E)-N-(4-nitrophenyl)ethanehydrazonoyl chloride
CID 6518748
N-[1-(2,4-dimethylphenyl)ethylideneamino]-4-nitroaniline
CID 3579160
3-hydroxy-2-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]inden-1-one
CID 135675030
ethyl (2E)-2-[(4-nitrophenyl)hydrazinylidene]pentanoate
CID 18653713
(E)-N-(4-nitrophenyl)benzenecarbohydrazonoyl chloride
CID 5360802
N-[1-(4-bromophenyl)ethylideneamino]-4-nitroaniline
CID 607339
N-[(E)-1-naphthalen-1-ylethylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 7209658

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methylbenzo[h]quinoxalin-2-yl)ethylideneamino]-4-nitroaniline?
The IUPAC name of N-[1-(3-methylbenzo[h]quinoxalin-2-yl)ethylideneamino]-4-nitroaniline (CID 2749306) is N-[1-(3-methylbenzo[h]quinoxalin-2-yl)ethylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[1-(3-methylbenzo[h]quinoxalin-2-yl)ethylideneamino]-4-nitroaniline?
The canonical SMILES for N-[1-(3-methylbenzo[h]quinoxalin-2-yl)ethylideneamino]-4-nitroaniline is CC(=NNc1ccc([N+](=O)[O-])cc1)c1nc2c(ccc3ccccc32)nc1C.
What is the InChIKey of N-[1-(3-methylbenzo[h]quinoxalin-2-yl)ethylideneamino]-4-nitroaniline?
The InChIKey is KQOHNCDRIOLWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2/c1-13-20(14(2)24-25-16-8-10-17(11-9-16)26(27)28)23-21-18-6-4-3-5-15(18)7-12-19(21)22-13/h3-12,25H,1-2H3.
What are the key properties of N-[1-(3-methylbenzo[h]quinoxalin-2-yl)ethylideneamino]-4-nitroaniline?
N-[1-(3-methylbenzo[h]quinoxalin-2-yl)ethylideneamino]-4-nitroaniline has a molecular weight of 371.40 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methylbenzo[h]quinoxalin-2-yl)ethylideneamino]-4-nitroaniline is sourced from PubChem (CID 2749306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).