1-(4-nitrophenyl)dodecylcarbamic acid

C19H30N2O4 — CID 170428309

IUPAC1-(4-nitrophenyl)dodecylcarbamic acid
SMILESCCCCCCCCCCCC(NC(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H30N2O4/c1-2-3-4-5-6-7-8-9-10-11-18(20-19(22)23)16-12-14-17(15-13-16)21(24)25/h12-15,18,20H,2-11H2,1H3,(H,22,23)
InChIKeyLRLBCIFNCAMVBU-UHFFFAOYSA-N
MW350.46 g/mol
LogP5.82
Rot. Bonds13

About 1-(4-nitrophenyl)dodecylcarbamic acid

1-(4-nitrophenyl)dodecylcarbamic acid (PubChem CID 170428309) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-(4-nitrophenyl)dodecylcarbamic acid.

Molecular Properties

Compound Name1-(4-nitrophenyl)dodecylcarbamic acid
PubChem CID170428309
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Name1-(4-nitrophenyl)dodecylcarbamic acid
SMILESCCCCCCCCCCCC(NC(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H30N2O4/c1-2-3-4-5-6-7-8-9-10-11-18(20-19(22)23)16-12-14-17(15-13-16)21(24)25/h12-15,18,20H,2-11H2,1H3,(H,22,23)
InChIKeyLRLBCIFNCAMVBU-UHFFFAOYSA-N
XLogP5.82
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.82
H-Bond Donors ≤ 52
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-phenyloctylcarbamic acid
CID 90271204
2-(4-nitrophenyl)heptanoic acid
CID 18177956
1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]tetradecylcarbamic acid
CID 18184028
1-(4-nitrophenyl)hexan-1-amine
CID 139623106
diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate
CID 11792240
ethyl 2-(4-nitrophenyl)hexanoate
CID 67154048
N-[1-(4-nitrophenyl)ethyl]octan-1-amine
CID 115566762
4-nitro-N-nonan-2-ylaniline
CID 43719788
1-butyl-3-[(butylcarbamoylamino)-(4-nitrophenyl)methyl]urea
CID 20768387
(3R)-3-methyl-1-(4-nitrophenyl)nonan-1-one
CID 70960327
1-hexan-2-yl-4-nitrobenzene
CID 57119541
2-(4-nitrophenyl)sulfanyl-N-(1-phenylbutyl)acetamide
CID 46813464

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)dodecylcarbamic acid?
The IUPAC name of 1-(4-nitrophenyl)dodecylcarbamic acid (CID 170428309) is 1-(4-nitrophenyl)dodecylcarbamic acid.
What is the SMILES notation for 1-(4-nitrophenyl)dodecylcarbamic acid?
The canonical SMILES for 1-(4-nitrophenyl)dodecylcarbamic acid is CCCCCCCCCCCC(NC(=O)O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)dodecylcarbamic acid?
The InChIKey is LRLBCIFNCAMVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-2-3-4-5-6-7-8-9-10-11-18(20-19(22)23)16-12-14-17(15-13-16)21(24)25/h12-15,18,20H,2-11H2,1H3,(H,22,23).
What are the key properties of 1-(4-nitrophenyl)dodecylcarbamic acid?
1-(4-nitrophenyl)dodecylcarbamic acid has a molecular weight of 350.46 g/mol, XLogP of 5.82, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)dodecylcarbamic acid is sourced from PubChem (CID 170428309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).