aniline;phenylcarbamic acid

C13H14N2O2 — CID 173402321

IUPACaniline;phenylcarbamic acid
SMILESNc1ccccc1.O=C(O)Nc1ccccc1
InChIInChI=1S/C7H7NO2.C6H7N/c9-7(10)8-6-4-2-1-3-5-6;7-6-4-2-1-3-5-6/h1-5,8H,(H,9,10);1-5H,7H2
InChIKeyYDZPKLLLELHBLM-UHFFFAOYSA-N
MW230.27 g/mol
LogP3.05
Rot. Bonds1

About aniline;phenylcarbamic acid

aniline;phenylcarbamic acid (PubChem CID 173402321) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is aniline;phenylcarbamic acid.

Molecular Properties

Compound Nameaniline;phenylcarbamic acid
PubChem CID173402321
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Nameaniline;phenylcarbamic acid
SMILESNc1ccccc1.O=C(O)Nc1ccccc1
InChIInChI=1S/C7H7NO2.C6H7N/c9-7(10)8-6-4-2-1-3-5-6;7-6-4-2-1-3-5-6/h1-5,8H,(H,9,10);1-5H,7H2
InChIKeyYDZPKLLLELHBLM-UHFFFAOYSA-N
XLogP3.05
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

carbamic acid;methane;phenylcarbamic acid
CID 70508846
hexane-1,2,3,4,5,6-hexol;phenylcarbamic acid
CID 54607151
ethenoxyethene;phenylcarbamic acid
CID 159140981
sodium;aniline;carbonic acid;hydride
CID 175280477
2,2-bis(4-aminophenyl)-2-hydroxy-N-phenylacetamide
CID 139899649
aniline;N-phenylaniline;phosphoric acid
CID 66746384
(4-benzamidophenyl)carbamic acid
CID 18543096
1-(4-aminophenyl)-3-phenylthiourea
CID 4566503
aniline;formaldehyde;urea
CID 68656751
molecular hydrogen;phenylurea
CID 143657584
(3-phenylphenyl)carbamic acid
CID 611602
[3-[(3-aminophenyl)methoxymethyl]phenyl]carbamic acid
CID 66896866

Frequently Asked Questions

What is the IUPAC name of aniline;phenylcarbamic acid?
The IUPAC name of aniline;phenylcarbamic acid (CID 173402321) is aniline;phenylcarbamic acid.
What is the SMILES notation for aniline;phenylcarbamic acid?
The canonical SMILES for aniline;phenylcarbamic acid is Nc1ccccc1.O=C(O)Nc1ccccc1.
What is the InChIKey of aniline;phenylcarbamic acid?
The InChIKey is YDZPKLLLELHBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.C6H7N/c9-7(10)8-6-4-2-1-3-5-6;7-6-4-2-1-3-5-6/h1-5,8H,(H,9,10);1-5H,7H2.
What are the key properties of aniline;phenylcarbamic acid?
aniline;phenylcarbamic acid has a molecular weight of 230.27 g/mol, XLogP of 3.05, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;phenylcarbamic acid is sourced from PubChem (CID 173402321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).