1-nitro-4-(4-pentoxyphenyl)benzene

C17H19NO3 — CID 4261688

IUPAC1-nitro-4-(4-pentoxyphenyl)benzene
SMILESCCCCCOc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H19NO3/c1-2-3-4-13-21-17-11-7-15(8-12-17)14-5-9-16(10-6-14)18(19)20/h5-12H,2-4,13H2,1H3
InChIKeyADKCMQFCGBUMEC-UHFFFAOYSA-N
MW285.34 g/mol
LogP4.83
Rot. Bonds7

About 1-nitro-4-(4-pentoxyphenyl)benzene

1-nitro-4-(4-pentoxyphenyl)benzene (PubChem CID 4261688) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-nitro-4-(4-pentoxyphenyl)benzene.

Molecular Properties

Compound Name1-nitro-4-(4-pentoxyphenyl)benzene
PubChem CID4261688
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name1-nitro-4-(4-pentoxyphenyl)benzene
SMILESCCCCCOc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H19NO3/c1-2-3-4-13-21-17-11-7-15(8-12-17)14-5-9-16(10-6-14)18(19)20/h5-12H,2-4,13H2,1H3
InChIKeyADKCMQFCGBUMEC-UHFFFAOYSA-N
XLogP4.83
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 54.83
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-nitro-4-octadecoxybenzene
CID 4258205
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
1-nitro-4-[4-(4-octoxyphenyl)buta-1,3-diynyl]benzene
CID 10022348
1-nitro-4-[1-(4-octoxyphenyl)ethenyl]benzene
CID 19835485
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide
CID 19169192
1-(4-bromobutoxy)-4-nitrobenzene
CID 2063669
2-[4-(4-decoxyphenyl)phenyl]-5-nitro-1,3-benzoxazole
CID 102448908
S-(4-nitrophenyl) 4-heptoxybenzenecarbothioate
CID 71394992
1-butoxy-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 69425203
1,4-dipentoxybenzene
CID 18314717

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-(4-pentoxyphenyl)benzene?
The IUPAC name of 1-nitro-4-(4-pentoxyphenyl)benzene (CID 4261688) is 1-nitro-4-(4-pentoxyphenyl)benzene.
What is the SMILES notation for 1-nitro-4-(4-pentoxyphenyl)benzene?
The canonical SMILES for 1-nitro-4-(4-pentoxyphenyl)benzene is CCCCCOc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-nitro-4-(4-pentoxyphenyl)benzene?
The InChIKey is ADKCMQFCGBUMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-2-3-4-13-21-17-11-7-15(8-12-17)14-5-9-16(10-6-14)18(19)20/h5-12H,2-4,13H2,1H3.
What are the key properties of 1-nitro-4-(4-pentoxyphenyl)benzene?
1-nitro-4-(4-pentoxyphenyl)benzene has a molecular weight of 285.34 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-(4-pentoxyphenyl)benzene is sourced from PubChem (CID 4261688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).