(4-methylbenzoyl)carbamic acid

C9H9NO3 — CID 89120559

IUPAC(4-methylbenzoyl)carbamic acid
SMILESCc1ccc(C(=O)NC(=O)O)cc1
InChIInChI=1S/C9H9NO3/c1-6-2-4-7(5-3-6)8(11)10-9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
InChIKeyVDMOLQQCXHDMTE-UHFFFAOYSA-N
MW179.17 g/mol
LogP1.40
Rot. Bonds1

About (4-methylbenzoyl)carbamic acid

(4-methylbenzoyl)carbamic acid (PubChem CID 89120559) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is (4-methylbenzoyl)carbamic acid.

Molecular Properties

Compound Name(4-methylbenzoyl)carbamic acid
PubChem CID89120559
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name(4-methylbenzoyl)carbamic acid
SMILESCc1ccc(C(=O)NC(=O)O)cc1
InChIInChI=1S/C9H9NO3/c1-6-2-4-7(5-3-6)8(11)10-9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
InChIKeyVDMOLQQCXHDMTE-UHFFFAOYSA-N
XLogP1.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-N-[(4-methylbenzoyl)carbamothioyl]benzamide
CID 22071974
N-(4-chlorobenzoyl)-4-methylbenzamide
CID 122212331
N,4-dimethylbenzamide;ethane;toluene
CID 143677670
methyl 4-[(4-methylbenzoyl)carbamoyl]benzoate
CID 175211628
ethane;4-methylbenzohydrazide
CID 143952809
N-(1-hydroxyethylcarbamoyl)-4-methylbenzamide
CID 140968714
carbonic acid;1,4-xylene
CID 89415214
alumane;4-methylbenzoic acid
CID 173230362
indigane;4-methylbenzoic acid
CID 173230327
CID 158355468
CID 158355468
sodium 4-methylbenzoic acid
CID 164511663
N,4-dimethylbenzamide;ethane;methyl 4-methylbenzoate
CID 143418770

Frequently Asked Questions

What is the IUPAC name of (4-methylbenzoyl)carbamic acid?
The IUPAC name of (4-methylbenzoyl)carbamic acid (CID 89120559) is (4-methylbenzoyl)carbamic acid.
What is the SMILES notation for (4-methylbenzoyl)carbamic acid?
The canonical SMILES for (4-methylbenzoyl)carbamic acid is Cc1ccc(C(=O)NC(=O)O)cc1.
What is the InChIKey of (4-methylbenzoyl)carbamic acid?
The InChIKey is VDMOLQQCXHDMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-6-2-4-7(5-3-6)8(11)10-9(12)13/h2-5H,1H3,(H,10,11)(H,12,13).
What are the key properties of (4-methylbenzoyl)carbamic acid?
(4-methylbenzoyl)carbamic acid has a molecular weight of 179.17 g/mol, XLogP of 1.40, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylbenzoyl)carbamic acid is sourced from PubChem (CID 89120559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).