[(E)-[(2Z)-2-[(4-methyl-2-nitrophenyl)carbamoyloxyimino]ethylidene]amino] N-(4-methyl-2-nitrophenyl)carbamate

C18H16N6O8 — CID 51064197

IUPAC[(E)-[(2Z)-2-[(4-methyl-2-nitrophenyl)carbamoyloxyimino]ethylidene]amino] N-(4-methyl-2-nitrophenyl)carbamate
SMILESCc1ccc(NC(=O)O/N=C\C=N\OC(=O)Nc2ccc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C18H16N6O8/c1-11-3-5-13(15(9-11)23(27)28)21-17(25)31-19-7-8-20-32-18(26)22-14-6-4-12(2)10-16(14)24(29)30/h3-10H,1-2H3,(H,21,25)(H,22,26)/b19-7-,20-8+
InChIKeyGDYMXTWTCNHRGR-NORIJPHCSA-N
MW444.36 g/mol
LogP3.89
Rot. Bonds7

About [(E)-[(2Z)-2-[(4-methyl-2-nitrophenyl)carbamoyloxyimino]ethylidene]amino] N-(4-methyl-2-nitrophenyl)carbamate

[(E)-[(2Z)-2-[(4-methyl-2-nitrophenyl)carbamoyloxyimino]ethylidene]amino] N-(4-methyl-2-nitrophenyl)carbamate (PubChem CID 51064197) has the molecular formula C18H16N6O8 and a molecular weight of 444.36 g/mol. Its IUPAC name is [(E)-[(2Z)-2-[(4-methyl-2-nitrophenyl)carbamoyloxyimino]ethylidene]amino] N-(4-methyl-2-nitrophenyl)carbamate.

Molecular Properties

Compound Name[(E)-[(2Z)-2-[(4-methyl-2-nitrophenyl)carbamoyloxyimino]ethylidene]amino] N-(4-methyl-2-nitrophenyl)carbamate
PubChem CID51064197
Molecular FormulaC18H16N6O8
Molecular Weight444.36 g/mol
Exact Mass444.10
IUPAC Name[(E)-[(2Z)-2-[(4-methyl-2-nitrophenyl)carbamoyloxyimino]ethylidene]amino] N-(4-methyl-2-nitrophenyl)carbamate
SMILESCc1ccc(NC(=O)O/N=C\C=N\OC(=O)Nc2ccc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C18H16N6O8/c1-11-3-5-13(15(9-11)23(27)28)21-17(25)31-19-7-8-20-32-18(26)22-14-6-4-12(2)10-16(14)24(29)30/h3-10H,1-2H3,(H,21,25)(H,22,26)/b19-7-,20-8+
InChIKeyGDYMXTWTCNHRGR-NORIJPHCSA-N
XLogP3.89
TPSA187.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(4-methyl-2-nitrophenyl)acetamide
CID 3415346
N,N'-bis(4-methyl-2-nitrophenyl)pentanediamide
CID 4123173
ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline
CID 87985494
cyclopentyl N-(4-methyl-2-nitrophenyl)carbamate
CID 4548221
2-(methylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 43218210
(E)-3-(4-hydroxyphenyl)-N-(4-methyl-2-nitrophenyl)prop-2-enamide
CID 84552112
3,4-dimethoxy-N-(4-methyl-2-nitrophenyl)benzamide
CID 5110983
2,3-dimethyl-4-(4-methyl-2-nitroanilino)-4-oxobut-2-enoic acid
CID 76992857
N-(4-methyl-2-nitrophenyl)-2-propan-2-yloxyacetamide
CID 112604437
[(E)-3-phenylprop-2-enyl] N-(4-methyl-2-nitrophenyl)carbamate
CID 6185348
3-(3,4-diethoxyphenyl)-N-(4-methyl-2-nitrophenyl)prop-2-enamide
CID 2792890
7-amino-N-(4-methyl-2-nitrophenyl)heptanamide
CID 43708379

Frequently Asked Questions

What is the IUPAC name of [(E)-[(2Z)-2-[(4-methyl-2-nitrophenyl)carbamoyloxyimino]ethylidene]amino] N-(4-methyl-2-nitrophenyl)carbamate?
The IUPAC name of [(E)-[(2Z)-2-[(4-methyl-2-nitrophenyl)carbamoyloxyimino]ethylidene]amino] N-(4-methyl-2-nitrophenyl)carbamate (CID 51064197) is [(E)-[(2Z)-2-[(4-methyl-2-nitrophenyl)carbamoyloxyimino]ethylidene]amino] N-(4-methyl-2-nitrophenyl)carbamate.
What is the SMILES notation for [(E)-[(2Z)-2-[(4-methyl-2-nitrophenyl)carbamoyloxyimino]ethylidene]amino] N-(4-methyl-2-nitrophenyl)carbamate?
The canonical SMILES for [(E)-[(2Z)-2-[(4-methyl-2-nitrophenyl)carbamoyloxyimino]ethylidene]amino] N-(4-methyl-2-nitrophenyl)carbamate is Cc1ccc(NC(=O)O/N=C\C=N\OC(=O)Nc2ccc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of [(E)-[(2Z)-2-[(4-methyl-2-nitrophenyl)carbamoyloxyimino]ethylidene]amino] N-(4-methyl-2-nitrophenyl)carbamate?
The InChIKey is GDYMXTWTCNHRGR-NORIJPHCSA-N. The full InChI is InChI=1S/C18H16N6O8/c1-11-3-5-13(15(9-11)23(27)28)21-17(25)31-19-7-8-20-32-18(26)22-14-6-4-12(2)10-16(14)24(29)30/h3-10H,1-2H3,(H,21,25)(H,22,26)/b19-7-,20-8+.
What are the key properties of [(E)-[(2Z)-2-[(4-methyl-2-nitrophenyl)carbamoyloxyimino]ethylidene]amino] N-(4-methyl-2-nitrophenyl)carbamate?
[(E)-[(2Z)-2-[(4-methyl-2-nitrophenyl)carbamoyloxyimino]ethylidene]amino] N-(4-methyl-2-nitrophenyl)carbamate has a molecular weight of 444.36 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(2Z)-2-[(4-methyl-2-nitrophenyl)carbamoyloxyimino]ethylidene]amino] N-(4-methyl-2-nitrophenyl)carbamate is sourced from PubChem (CID 51064197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).