3-[(4-nitrophenyl)methyl]pentylcarbamic acid

C13H18N2O4 — CID 19895354

IUPAC3-[(4-nitrophenyl)methyl]pentylcarbamic acid
SMILESCCC(CCNC(=O)O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O4/c1-2-10(7-8-14-13(16)17)9-11-3-5-12(6-4-11)15(18)19/h3-6,10,14H,2,7-9H2,1H3,(H,16,17)
InChIKeyPDYCBLQYKCGOSB-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.82
Rot. Bonds7

About 3-[(4-nitrophenyl)methyl]pentylcarbamic acid

3-[(4-nitrophenyl)methyl]pentylcarbamic acid (PubChem CID 19895354) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methyl]pentylcarbamic acid.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methyl]pentylcarbamic acid
PubChem CID19895354
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-[(4-nitrophenyl)methyl]pentylcarbamic acid
SMILESCCC(CCNC(=O)O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O4/c1-2-10(7-8-14-13(16)17)9-11-3-5-12(6-4-11)15(18)19/h3-6,10,14H,2,7-9H2,1H3,(H,16,17)
InChIKeyPDYCBLQYKCGOSB-UHFFFAOYSA-N
XLogP2.82
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.82
H-Bond Donors ≤ 52
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

N-[(2R)-2-ethylhexyl]-2-(4-nitrophenyl)acetamide
CID 40579389
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
2-[(4-nitrophenyl)methyl]-4-propylpentanedioic acid
CID 70254208
3-(aminomethyl)-N-[2-(4-nitrophenyl)ethyl]pentanamide
CID 81087222
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
2-ethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61220229
[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid
CID 130300502
[1-(4-nitrophenyl)-4-sulfanylbutan-2-yl]carbamic acid
CID 88722075
(2R)-2-amino-N-(2-aminoethyl)-3-(4-nitrophenyl)propanamide
CID 129361681
3-(aminomethyl)-N-[(4-nitrophenyl)methyl]pentanamide
CID 81075966
2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
CID 87126063
2,3-dimethyl-4-(4-nitrophenyl)butanoic acid
CID 70037704

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methyl]pentylcarbamic acid?
The IUPAC name of 3-[(4-nitrophenyl)methyl]pentylcarbamic acid (CID 19895354) is 3-[(4-nitrophenyl)methyl]pentylcarbamic acid.
What is the SMILES notation for 3-[(4-nitrophenyl)methyl]pentylcarbamic acid?
The canonical SMILES for 3-[(4-nitrophenyl)methyl]pentylcarbamic acid is CCC(CCNC(=O)O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(4-nitrophenyl)methyl]pentylcarbamic acid?
The InChIKey is PDYCBLQYKCGOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-2-10(7-8-14-13(16)17)9-11-3-5-12(6-4-11)15(18)19/h3-6,10,14H,2,7-9H2,1H3,(H,16,17).
What are the key properties of 3-[(4-nitrophenyl)methyl]pentylcarbamic acid?
3-[(4-nitrophenyl)methyl]pentylcarbamic acid has a molecular weight of 266.30 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methyl]pentylcarbamic acid is sourced from PubChem (CID 19895354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).