5-[(Z)-1-chloro-2-phenylethenyl]-6-nitro-1,2-dihydroacenaphthylene

C20H14ClNO2 — CID 6062203

IUPAC5-[(Z)-1-chloro-2-phenylethenyl]-6-nitro-1,2-dihydroacenaphthylene
SMILESO=[N+]([O-])c1ccc2c3c(ccc(/C(Cl)=C/c4ccccc4)c13)CC2
InChIInChI=1S/C20H14ClNO2/c21-17(12-13-4-2-1-3-5-13)16-10-8-14-6-7-15-9-11-18(22(23)24)20(16)19(14)15/h1-5,8-12H,6-7H2/b17-12-
InChIKeyPCWLJFKBYKAJEB-ATVHPVEESA-N
MW335.79 g/mol
LogP5.58
Rot. Bonds3

About 5-[(Z)-1-chloro-2-phenylethenyl]-6-nitro-1,2-dihydroacenaphthylene

5-[(Z)-1-chloro-2-phenylethenyl]-6-nitro-1,2-dihydroacenaphthylene (PubChem CID 6062203) has the molecular formula C20H14ClNO2 and a molecular weight of 335.79 g/mol. Its IUPAC name is 5-[(Z)-1-chloro-2-phenylethenyl]-6-nitro-1,2-dihydroacenaphthylene.

Molecular Properties

Compound Name5-[(Z)-1-chloro-2-phenylethenyl]-6-nitro-1,2-dihydroacenaphthylene
PubChem CID6062203
Molecular FormulaC20H14ClNO2
Molecular Weight335.79 g/mol
Exact Mass335.07
IUPAC Name5-[(Z)-1-chloro-2-phenylethenyl]-6-nitro-1,2-dihydroacenaphthylene
SMILESO=[N+]([O-])c1ccc2c3c(ccc(/C(Cl)=C/c4ccccc4)c13)CC2
InChIInChI=1S/C20H14ClNO2/c21-17(12-13-4-2-1-3-5-13)16-10-8-14-6-7-15-9-11-18(22(23)24)20(16)19(14)15/h1-5,8-12H,6-7H2/b17-12-
InChIKeyPCWLJFKBYKAJEB-ATVHPVEESA-N
XLogP5.58
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.79
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[(Z)-2-chloro-2-nitroethenyl]benzene
CID 10877784
2-nitroprop-1-enylbenzene
CID 12807
4-nitro-5,6,7,8-tetrahydronaphthalene-1-carbonyl chloride
CID 22452665
1,2-bis(1-nitro-2-phenylethenyl)benzene
CID 154163750
benzene;2-nitrobenzoic acid
CID 19891435
4-(1-chloro-2-phenylethenyl)-1-nitrocyclohexa-2,4-dien-1-ol
CID 173344642
triethyl-[(Z)-1-(2-nitrophenyl)-2-phenylethenyl]silane
CID 101380188
3,4-dichloro-5-nitronaphthalene-1,8-dicarboxylic acid
CID 142641770
N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-2-nitrobenzamide
CID 1367855
1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2-nitrobenzene
CID 101491955
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
1-(2-nitrophenyl)cyclopropane-1-carbaldehyde
CID 10888753

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-chloro-2-phenylethenyl]-6-nitro-1,2-dihydroacenaphthylene?
The IUPAC name of 5-[(Z)-1-chloro-2-phenylethenyl]-6-nitro-1,2-dihydroacenaphthylene (CID 6062203) is 5-[(Z)-1-chloro-2-phenylethenyl]-6-nitro-1,2-dihydroacenaphthylene.
What is the SMILES notation for 5-[(Z)-1-chloro-2-phenylethenyl]-6-nitro-1,2-dihydroacenaphthylene?
The canonical SMILES for 5-[(Z)-1-chloro-2-phenylethenyl]-6-nitro-1,2-dihydroacenaphthylene is O=[N+]([O-])c1ccc2c3c(ccc(/C(Cl)=C/c4ccccc4)c13)CC2.
What is the InChIKey of 5-[(Z)-1-chloro-2-phenylethenyl]-6-nitro-1,2-dihydroacenaphthylene?
The InChIKey is PCWLJFKBYKAJEB-ATVHPVEESA-N. The full InChI is InChI=1S/C20H14ClNO2/c21-17(12-13-4-2-1-3-5-13)16-10-8-14-6-7-15-9-11-18(22(23)24)20(16)19(14)15/h1-5,8-12H,6-7H2/b17-12-.
What are the key properties of 5-[(Z)-1-chloro-2-phenylethenyl]-6-nitro-1,2-dihydroacenaphthylene?
5-[(Z)-1-chloro-2-phenylethenyl]-6-nitro-1,2-dihydroacenaphthylene has a molecular weight of 335.79 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1-chloro-2-phenylethenyl]-6-nitro-1,2-dihydroacenaphthylene is sourced from PubChem (CID 6062203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).