1-butoxy-4-(4-methyl-2-nitropent-1-enyl)benzene

C16H23NO3 — CID 76996277

IUPAC1-butoxy-4-(4-methyl-2-nitropent-1-enyl)benzene
SMILESCCCCOc1ccc(C=C(CC(C)C)[N+](=O)[O-])cc1
InChIInChI=1S/C16H23NO3/c1-4-5-10-20-16-8-6-14(7-9-16)12-15(17(18)19)11-13(2)3/h6-9,12-13H,4-5,10-11H2,1-3H3
InChIKeyVNGCQXFFNIQIMJ-UHFFFAOYSA-N
MW277.36 g/mol
LogP4.53
Rot. Bonds8

About 1-butoxy-4-(4-methyl-2-nitropent-1-enyl)benzene

1-butoxy-4-(4-methyl-2-nitropent-1-enyl)benzene (PubChem CID 76996277) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-butoxy-4-(4-methyl-2-nitropent-1-enyl)benzene.

Molecular Properties

Compound Name1-butoxy-4-(4-methyl-2-nitropent-1-enyl)benzene
PubChem CID76996277
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-butoxy-4-(4-methyl-2-nitropent-1-enyl)benzene
SMILESCCCCOc1ccc(C=C(CC(C)C)[N+](=O)[O-])cc1
InChIInChI=1S/C16H23NO3/c1-4-5-10-20-16-8-6-14(7-9-16)12-15(17(18)19)11-13(2)3/h6-9,12-13H,4-5,10-11H2,1-3H3
InChIKeyVNGCQXFFNIQIMJ-UHFFFAOYSA-N
XLogP4.53
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-butoxy-4-[(Z)-2-nitrobut-1-enyl]benzene
CID 55016500
1-[(E)-2-nitroprop-1-enyl]-4-pentoxybenzene
CID 94776304
1,3-dibromo-2-ethoxy-5-(4-methyl-2-nitropent-1-enyl)benzene
CID 76996040
1,3-dimethyl-5-[(E)-4-methyl-2-nitropent-1-enyl]benzene
CID 55111850
2-methyl-3-(4-pentoxyphenyl)prop-2-en-1-amine
CID 79324202
(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide
CID 2198362
[3-(4-methoxyphenyl)-2-nitroprop-2-enyl] octadecanoate
CID 70359080
2-[(4-butoxyphenyl)methylidene]propanedioic acid
CID 21291628
1,4-bis[2,2-bis(4-butoxyphenyl)ethenyl]benzene
CID 102046823
1-(2-nitrobut-1-enyl)-3-propoxybenzene
CID 76945194
1-(4-methyl-2-nitropent-1-enyl)-2-propan-2-yloxybenzene
CID 76949363
1-(2-methylprop-1-enyl)-4-tetradecoxybenzene
CID 150699958

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-(4-methyl-2-nitropent-1-enyl)benzene?
The IUPAC name of 1-butoxy-4-(4-methyl-2-nitropent-1-enyl)benzene (CID 76996277) is 1-butoxy-4-(4-methyl-2-nitropent-1-enyl)benzene.
What is the SMILES notation for 1-butoxy-4-(4-methyl-2-nitropent-1-enyl)benzene?
The canonical SMILES for 1-butoxy-4-(4-methyl-2-nitropent-1-enyl)benzene is CCCCOc1ccc(C=C(CC(C)C)[N+](=O)[O-])cc1.
What is the InChIKey of 1-butoxy-4-(4-methyl-2-nitropent-1-enyl)benzene?
The InChIKey is VNGCQXFFNIQIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-5-10-20-16-8-6-14(7-9-16)12-15(17(18)19)11-13(2)3/h6-9,12-13H,4-5,10-11H2,1-3H3.
What are the key properties of 1-butoxy-4-(4-methyl-2-nitropent-1-enyl)benzene?
1-butoxy-4-(4-methyl-2-nitropent-1-enyl)benzene has a molecular weight of 277.36 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-(4-methyl-2-nitropent-1-enyl)benzene is sourced from PubChem (CID 76996277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).