1-[(Z)-2-nitroprop-1-enyl]-3-propoxybenzene

C12H15NO3 — CID 21160899

IUPAC1-[(Z)-2-nitroprop-1-enyl]-3-propoxybenzene
SMILESCCCOc1cccc(/C=C(/C)[N+](=O)[O-])c1
InChIInChI=1S/C12H15NO3/c1-3-7-16-12-6-4-5-11(9-12)8-10(2)13(14)15/h4-6,8-9H,3,7H2,1-2H3/b10-8-
InChIKeyYXNKPDKLYKTOIW-NTMALXAHSA-N
MW221.26 g/mol
LogP3.11
Rot. Bonds5

About 1-[(Z)-2-nitroprop-1-enyl]-3-propoxybenzene

1-[(Z)-2-nitroprop-1-enyl]-3-propoxybenzene (PubChem CID 21160899) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-[(Z)-2-nitroprop-1-enyl]-3-propoxybenzene.

Molecular Properties

Compound Name1-[(Z)-2-nitroprop-1-enyl]-3-propoxybenzene
PubChem CID21160899
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name1-[(Z)-2-nitroprop-1-enyl]-3-propoxybenzene
SMILESCCCOc1cccc(/C=C(/C)[N+](=O)[O-])c1
InChIInChI=1S/C12H15NO3/c1-3-7-16-12-6-4-5-11(9-12)8-10(2)13(14)15/h4-6,8-9H,3,7H2,1-2H3/b10-8-
InChIKeyYXNKPDKLYKTOIW-NTMALXAHSA-N
XLogP3.11
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-nitrobut-1-enyl)-3-propoxybenzene
CID 76945194
1-[(E)-2-nitroprop-1-enyl]-3-phenylmethoxybenzene
CID 24721025
1-[(E)-2-nitroprop-1-enyl]-4-pentoxybenzene
CID 94776304
N-ethyl-3-methyl-2-[(3-propoxyphenyl)methylidene]butan-1-amine
CID 79339427
1-[2-(bromomethyl)but-1-enyl]-3-propoxybenzene
CID 79322140
4-(3-propoxyphenyl)but-3-enal
CID 170482159
1-fluoro-3-(2-nitroprop-1-enyl)benzene
CID 74315808
1-ethoxy-3-(2-nitroethenyl)benzene
CID 76912992
2-cyano-3-(3-propoxyphenyl)prop-2-enoic acid
CID 20985500
2-methyl-N-propan-2-yl-3-(3-propoxyphenyl)prop-2-en-1-amine
CID 79340094
(E)-4-(3-propoxyphenyl)but-3-en-2-ol
CID 103971300
(E)-2-methyl-3-(3-tetradecoxyphenyl)prop-2-enoic acid
CID 12636970

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-nitroprop-1-enyl]-3-propoxybenzene?
The IUPAC name of 1-[(Z)-2-nitroprop-1-enyl]-3-propoxybenzene (CID 21160899) is 1-[(Z)-2-nitroprop-1-enyl]-3-propoxybenzene.
What is the SMILES notation for 1-[(Z)-2-nitroprop-1-enyl]-3-propoxybenzene?
The canonical SMILES for 1-[(Z)-2-nitroprop-1-enyl]-3-propoxybenzene is CCCOc1cccc(/C=C(/C)[N+](=O)[O-])c1.
What is the InChIKey of 1-[(Z)-2-nitroprop-1-enyl]-3-propoxybenzene?
The InChIKey is YXNKPDKLYKTOIW-NTMALXAHSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-7-16-12-6-4-5-11(9-12)8-10(2)13(14)15/h4-6,8-9H,3,7H2,1-2H3/b10-8-.
What are the key properties of 1-[(Z)-2-nitroprop-1-enyl]-3-propoxybenzene?
1-[(Z)-2-nitroprop-1-enyl]-3-propoxybenzene has a molecular weight of 221.26 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-nitroprop-1-enyl]-3-propoxybenzene is sourced from PubChem (CID 21160899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).