methyl N-methyl-N-[4-(4-methyl-2-nitroanilino)phenyl]carbamate

C16H17N3O4 — CID 133389358

IUPACmethyl N-methyl-N-[4-(4-methyl-2-nitroanilino)phenyl]carbamate
SMILESCOC(=O)N(C)c1ccc(Nc2ccc(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O4/c1-11-4-9-14(15(10-11)19(21)22)17-12-5-7-13(8-6-12)18(2)16(20)23-3/h4-10,17H,1-3H3
InChIKeyJZITVBPCUGEVNU-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.85
Rot. Bonds4

About methyl N-methyl-N-[4-(4-methyl-2-nitroanilino)phenyl]carbamate

methyl N-methyl-N-[4-(4-methyl-2-nitroanilino)phenyl]carbamate (PubChem CID 133389358) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is methyl N-methyl-N-[4-(4-methyl-2-nitroanilino)phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-methyl-N-[4-(4-methyl-2-nitroanilino)phenyl]carbamate
PubChem CID133389358
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Namemethyl N-methyl-N-[4-(4-methyl-2-nitroanilino)phenyl]carbamate
SMILESCOC(=O)N(C)c1ccc(Nc2ccc(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O4/c1-11-4-9-14(15(10-11)19(21)22)17-12-5-7-13(8-6-12)18(2)16(20)23-3/h4-10,17H,1-3H3
InChIKeyJZITVBPCUGEVNU-UHFFFAOYSA-N
XLogP3.85
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(4-methyl-2-nitroanilino)benzoic acid
CID 43172016
methyl (Z)-3-[4-[4-[acetyl(methyl)amino]anilino]-3-nitrophenyl]prop-2-enoate
CID 133277107
1-[4-(4-methyl-2-nitroanilino)phenyl]ethanol
CID 141052687
2-methyl-5-(4-methyl-2-nitroanilino)benzoic acid
CID 63654393
carbon dioxide;4-methyl-2-nitro-N-phenylaniline
CID 91236628
4-bromo-N-(4-methylphenyl)-2-nitroaniline
CID 63463973
methyl N-[4-[(5-chloro-2-nitrobenzoyl)amino]phenyl]-N-methylcarbamate
CID 60578817
methyl 4-(4-acetyl-2-nitroanilino)benzoate
CID 100567092
N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3090532
2-N-methyl-5-N-(4-methyl-2-nitrophenyl)pyridine-2,5-diamine
CID 133389276
N-(4-methyl-2-nitrophenyl)-1-propylpyrazol-4-amine
CID 133389844
4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine
CID 102249231

Frequently Asked Questions

What is the IUPAC name of methyl N-methyl-N-[4-(4-methyl-2-nitroanilino)phenyl]carbamate?
The IUPAC name of methyl N-methyl-N-[4-(4-methyl-2-nitroanilino)phenyl]carbamate (CID 133389358) is methyl N-methyl-N-[4-(4-methyl-2-nitroanilino)phenyl]carbamate.
What is the SMILES notation for methyl N-methyl-N-[4-(4-methyl-2-nitroanilino)phenyl]carbamate?
The canonical SMILES for methyl N-methyl-N-[4-(4-methyl-2-nitroanilino)phenyl]carbamate is COC(=O)N(C)c1ccc(Nc2ccc(C)cc2[N+](=O)[O-])cc1.
What is the InChIKey of methyl N-methyl-N-[4-(4-methyl-2-nitroanilino)phenyl]carbamate?
The InChIKey is JZITVBPCUGEVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-11-4-9-14(15(10-11)19(21)22)17-12-5-7-13(8-6-12)18(2)16(20)23-3/h4-10,17H,1-3H3.
What are the key properties of methyl N-methyl-N-[4-(4-methyl-2-nitroanilino)phenyl]carbamate?
methyl N-methyl-N-[4-(4-methyl-2-nitroanilino)phenyl]carbamate has a molecular weight of 315.33 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-methyl-N-[4-(4-methyl-2-nitroanilino)phenyl]carbamate is sourced from PubChem (CID 133389358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).