dimethylcarbamic acid;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone

C18H20N2O5 — CID 157499706

IUPACdimethylcarbamic acid;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone
SMILESCN(C)C(=O)O.Cc1cc([N+](=O)[O-])cc(C)c1C(=O)c1ccccc1
InChIInChI=1S/C15H13NO3.C3H7NO2/c1-10-8-13(16(18)19)9-11(2)14(10)15(17)12-6-4-3-5-7-12;1-4(2)3(5)6/h3-9H,1-2H3;1-2H3,(H,5,6)
InChIKeyBYGLXFSYDJWZCR-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.67
Rot. Bonds3

About dimethylcarbamic acid;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone

dimethylcarbamic acid;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone (PubChem CID 157499706) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is dimethylcarbamic acid;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone.

Molecular Properties

Compound Namedimethylcarbamic acid;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone
PubChem CID157499706
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Namedimethylcarbamic acid;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone
SMILESCN(C)C(=O)O.Cc1cc([N+](=O)[O-])cc(C)c1C(=O)c1ccccc1
InChIInChI=1S/C15H13NO3.C3H7NO2/c1-10-8-13(16(18)19)9-11(2)14(10)15(17)12-6-4-3-5-7-12;1-4(2)3(5)6/h3-9H,1-2H3;1-2H3,(H,5,6)
InChIKeyBYGLXFSYDJWZCR-UHFFFAOYSA-N
XLogP3.67
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

butanamide;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone
CID 174903239
(2-methyl-4-nitrophenyl)-phenylmethanone
CID 12846491
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
(3,5-dimethyl-4-nitrophenyl)-phenylmethanone
CID 13265343
ethane;phenyl-(2,4,6-trimethylphenyl)methanone
CID 90795600
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
[4-(2-methyl-4-nitroanilino)phenyl]-phenylmethanone
CID 18358129
3-methyl-5-nitrophthalic acid
CID 18429286
2-methyl-4,6-dinitrobenzoic acid
CID 53400679
N,N-dimethyl-2-(3-nitrophenyl)-2-oxoacetamide
CID 146170231
(3-bromo-5-nitrophenyl)-phenylmethanone
CID 71285821
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577

Frequently Asked Questions

What is the IUPAC name of dimethylcarbamic acid;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone?
The IUPAC name of dimethylcarbamic acid;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone (CID 157499706) is dimethylcarbamic acid;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone.
What is the SMILES notation for dimethylcarbamic acid;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone?
The canonical SMILES for dimethylcarbamic acid;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone is CN(C)C(=O)O.Cc1cc([N+](=O)[O-])cc(C)c1C(=O)c1ccccc1.
What is the InChIKey of dimethylcarbamic acid;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone?
The InChIKey is BYGLXFSYDJWZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3.C3H7NO2/c1-10-8-13(16(18)19)9-11(2)14(10)15(17)12-6-4-3-5-7-12;1-4(2)3(5)6/h3-9H,1-2H3;1-2H3,(H,5,6).
What are the key properties of dimethylcarbamic acid;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone?
dimethylcarbamic acid;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone has a molecular weight of 344.37 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylcarbamic acid;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone is sourced from PubChem (CID 157499706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).