1-(4,5-dimethyl-2-nitrophenyl)ethyl N-[bis(dimethylamino)methylidene]carbamate

C16H24N4O4 — CID 159668176

IUPAC1-(4,5-dimethyl-2-nitrophenyl)ethyl N-[bis(dimethylamino)methylidene]carbamate
SMILESCc1cc(C(C)OC(=O)N=C(N(C)C)N(C)C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C16H24N4O4/c1-10-8-13(14(20(22)23)9-11(10)2)12(3)24-16(21)17-15(18(4)5)19(6)7/h8-9,12H,1-7H3
InChIKeyXMPYIPXCXINEQQ-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.89
Rot. Bonds3

About 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-[bis(dimethylamino)methylidene]carbamate

1-(4,5-dimethyl-2-nitrophenyl)ethyl N-[bis(dimethylamino)methylidene]carbamate (PubChem CID 159668176) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-[bis(dimethylamino)methylidene]carbamate.

Molecular Properties

Compound Name1-(4,5-dimethyl-2-nitrophenyl)ethyl N-[bis(dimethylamino)methylidene]carbamate
PubChem CID159668176
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name1-(4,5-dimethyl-2-nitrophenyl)ethyl N-[bis(dimethylamino)methylidene]carbamate
SMILESCc1cc(C(C)OC(=O)N=C(N(C)C)N(C)C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C16H24N4O4/c1-10-8-13(14(20(22)23)9-11(10)2)12(3)24-16(21)17-15(18(4)5)19(6)7/h8-9,12H,1-7H3
InChIKeyXMPYIPXCXINEQQ-UHFFFAOYSA-N
XLogP2.89
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-4-nitro-5-propan-2-ylbenzene
CID 20588165
2-(4,5-dimethyl-2-nitrophenyl)-2-hydroxyacetic acid
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CID 167353357
1-(4-bromo-2-nitrophenyl)ethyl acetate
CID 174400774
1-[5-(2,2-dimethylpropyl)-2-nitrophenyl]ethyl 2-methylpropanoate
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CID 170641197
CID 170641197
1-(4,5-dimethoxy-2-nitrophenyl)ethyl 5-trimethoxysilylpentanoate
CID 102027643
1-(4,5-dimethyl-2-nitrophenyl)ethanone
CID 18739842
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethyl N-methylcarbamate
CID 168725746
(5-methoxy-4-methyl-2-nitrophenyl) 2-methylpropanoate
CID 135157275
5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole
CID 102258123
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-[bis(dimethylamino)methylidene]carbamate?
The IUPAC name of 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-[bis(dimethylamino)methylidene]carbamate (CID 159668176) is 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-[bis(dimethylamino)methylidene]carbamate.
What is the SMILES notation for 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-[bis(dimethylamino)methylidene]carbamate?
The canonical SMILES for 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-[bis(dimethylamino)methylidene]carbamate is Cc1cc(C(C)OC(=O)N=C(N(C)C)N(C)C)c([N+](=O)[O-])cc1C.
What is the InChIKey of 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-[bis(dimethylamino)methylidene]carbamate?
The InChIKey is XMPYIPXCXINEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-10-8-13(14(20(22)23)9-11(10)2)12(3)24-16(21)17-15(18(4)5)19(6)7/h8-9,12H,1-7H3.
What are the key properties of 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-[bis(dimethylamino)methylidene]carbamate?
1-(4,5-dimethyl-2-nitrophenyl)ethyl N-[bis(dimethylamino)methylidene]carbamate has a molecular weight of 336.39 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-[bis(dimethylamino)methylidene]carbamate is sourced from PubChem (CID 159668176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).