[4-chloro-4-(2-nitroanilino)cyclohexa-1,5-dien-1-yl]-phenylmethanone

C19H15ClN2O3 — CID 174392923

IUPAC[4-chloro-4-(2-nitroanilino)cyclohexa-1,5-dien-1-yl]-phenylmethanone
SMILESO=C(C1=CCC(Cl)(Nc2ccccc2[N+](=O)[O-])C=C1)c1ccccc1
InChIInChI=1S/C19H15ClN2O3/c20-19(21-16-8-4-5-9-17(16)22(24)25)12-10-15(11-13-19)18(23)14-6-2-1-3-7-14/h1-12,21H,13H2
InChIKeyNUSGVKSHKGGSKH-UHFFFAOYSA-N
MW354.79 g/mol
LogP4.71
Rot. Bonds5

About [4-chloro-4-(2-nitroanilino)cyclohexa-1,5-dien-1-yl]-phenylmethanone

[4-chloro-4-(2-nitroanilino)cyclohexa-1,5-dien-1-yl]-phenylmethanone (PubChem CID 174392923) has the molecular formula C19H15ClN2O3 and a molecular weight of 354.79 g/mol. Its IUPAC name is [4-chloro-4-(2-nitroanilino)cyclohexa-1,5-dien-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-chloro-4-(2-nitroanilino)cyclohexa-1,5-dien-1-yl]-phenylmethanone
PubChem CID174392923
Molecular FormulaC19H15ClN2O3
Molecular Weight354.79 g/mol
Exact Mass354.08
IUPAC Name[4-chloro-4-(2-nitroanilino)cyclohexa-1,5-dien-1-yl]-phenylmethanone
SMILESO=C(C1=CCC(Cl)(Nc2ccccc2[N+](=O)[O-])C=C1)c1ccccc1
InChIInChI=1S/C19H15ClN2O3/c20-19(21-16-8-4-5-9-17(16)22(24)25)12-10-15(11-13-19)18(23)14-6-2-1-3-7-14/h1-12,21H,13H2
InChIKeyNUSGVKSHKGGSKH-UHFFFAOYSA-N
XLogP4.71
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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

(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 70090183
4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride
CID 88606159
(4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 67224165
N'-(2-nitrophenyl)benzohydrazide
CID 3718054
[4-(1-bromopropyl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 174368907
1-benzamido-3-(2-nitrophenyl)urea
CID 91390180
bis(4-hydroxyphenyl)methanone;(2-nitrophenyl)hydrazine
CID 67839586
benzene-1,3-dicarboxylic acid;N-methyl-2-nitroaniline
CID 174776789
[2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 7204022
acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
carbamic acid;N-methyl-2-nitroaniline
CID 175546963
methanimine;(2-nitrophenyl)-phenylmethanone
CID 174799548

Frequently Asked Questions

What is the IUPAC name of [4-chloro-4-(2-nitroanilino)cyclohexa-1,5-dien-1-yl]-phenylmethanone?
The IUPAC name of [4-chloro-4-(2-nitroanilino)cyclohexa-1,5-dien-1-yl]-phenylmethanone (CID 174392923) is [4-chloro-4-(2-nitroanilino)cyclohexa-1,5-dien-1-yl]-phenylmethanone.
What is the SMILES notation for [4-chloro-4-(2-nitroanilino)cyclohexa-1,5-dien-1-yl]-phenylmethanone?
The canonical SMILES for [4-chloro-4-(2-nitroanilino)cyclohexa-1,5-dien-1-yl]-phenylmethanone is O=C(C1=CCC(Cl)(Nc2ccccc2[N+](=O)[O-])C=C1)c1ccccc1.
What is the InChIKey of [4-chloro-4-(2-nitroanilino)cyclohexa-1,5-dien-1-yl]-phenylmethanone?
The InChIKey is NUSGVKSHKGGSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3/c20-19(21-16-8-4-5-9-17(16)22(24)25)12-10-15(11-13-19)18(23)14-6-2-1-3-7-14/h1-12,21H,13H2.
What are the key properties of [4-chloro-4-(2-nitroanilino)cyclohexa-1,5-dien-1-yl]-phenylmethanone?
[4-chloro-4-(2-nitroanilino)cyclohexa-1,5-dien-1-yl]-phenylmethanone has a molecular weight of 354.79 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-4-(2-nitroanilino)cyclohexa-1,5-dien-1-yl]-phenylmethanone is sourced from PubChem (CID 174392923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).