1-(2-nitrobut-1-enyl)-3-propoxybenzene

C13H17NO3 — CID 76945194

IUPAC1-(2-nitrobut-1-enyl)-3-propoxybenzene
SMILESCCCOc1cccc(C=C(CC)[N+](=O)[O-])c1
InChIInChI=1S/C13H17NO3/c1-3-8-17-13-7-5-6-11(10-13)9-12(4-2)14(15)16/h5-7,9-10H,3-4,8H2,1-2H3
InChIKeyDQQWODOAIBQGJP-UHFFFAOYSA-N
MW235.28 g/mol
LogP3.50
Rot. Bonds6

About 1-(2-nitrobut-1-enyl)-3-propoxybenzene

1-(2-nitrobut-1-enyl)-3-propoxybenzene (PubChem CID 76945194) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-(2-nitrobut-1-enyl)-3-propoxybenzene.

Molecular Properties

Compound Name1-(2-nitrobut-1-enyl)-3-propoxybenzene
PubChem CID76945194
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-(2-nitrobut-1-enyl)-3-propoxybenzene
SMILESCCCOc1cccc(C=C(CC)[N+](=O)[O-])c1
InChIInChI=1S/C13H17NO3/c1-3-8-17-13-7-5-6-11(10-13)9-12(4-2)14(15)16/h5-7,9-10H,3-4,8H2,1-2H3
InChIKeyDQQWODOAIBQGJP-UHFFFAOYSA-N
XLogP3.50
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 53.50
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-[(Z)-2-nitroprop-1-enyl]-3-propoxybenzene
CID 21160899
1-butoxy-4-[(Z)-2-nitrobut-1-enyl]benzene
CID 55016500
1-[2-(bromomethyl)but-1-enyl]-3-propoxybenzene
CID 79322140
2-cyano-3-(3-propoxyphenyl)prop-2-enoic acid
CID 20985500
N-ethyl-3-methyl-2-[(3-propoxyphenyl)methylidene]butan-1-amine
CID 79339427
(3-propoxyphenyl)borane
CID 137330417
4-(3-propoxyphenyl)but-3-enal
CID 170482159
1-ethoxy-3-(2-nitroethenyl)benzene
CID 76912992
(E)-2-(4-methoxyphenyl)-3-(3-propoxyphenyl)prop-2-enoic acid
CID 22685167
N-(2-methoxyethyl)-2-[(3-propoxyphenyl)methylidene]butan-1-amine
CID 79339046
1-[(E)-2-nitroprop-1-enyl]-3-phenylmethoxybenzene
CID 24721025
2-methyl-N-propan-2-yl-3-(3-propoxyphenyl)prop-2-en-1-amine
CID 79340094

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrobut-1-enyl)-3-propoxybenzene?
The IUPAC name of 1-(2-nitrobut-1-enyl)-3-propoxybenzene (CID 76945194) is 1-(2-nitrobut-1-enyl)-3-propoxybenzene.
What is the SMILES notation for 1-(2-nitrobut-1-enyl)-3-propoxybenzene?
The canonical SMILES for 1-(2-nitrobut-1-enyl)-3-propoxybenzene is CCCOc1cccc(C=C(CC)[N+](=O)[O-])c1.
What is the InChIKey of 1-(2-nitrobut-1-enyl)-3-propoxybenzene?
The InChIKey is DQQWODOAIBQGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-8-17-13-7-5-6-11(10-13)9-12(4-2)14(15)16/h5-7,9-10H,3-4,8H2,1-2H3.
What are the key properties of 1-(2-nitrobut-1-enyl)-3-propoxybenzene?
1-(2-nitrobut-1-enyl)-3-propoxybenzene has a molecular weight of 235.28 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrobut-1-enyl)-3-propoxybenzene is sourced from PubChem (CID 76945194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).