trans-(1R,2R)-3-methylidene-1-N,2-N-bis(2-methyl-5-nitrophenyl)cyclopropane-1,2-dicarboxamide

C20H18N4O6 — CID 2327600

IUPACtrans-(1R,2R)-3-methylidene-1-N,2-N-bis(2-methyl-5-nitrophenyl)cyclopropane-1,2-dicarboxamide
SMILESC=C1[C@H](C(=O)Nc2cc([N+](=O)[O-])ccc2C)[C@H]1C(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C20H18N4O6/c1-10-4-6-13(23(27)28)8-15(10)21-19(25)17-12(3)18(17)20(26)22-16-9-14(24(29)30)7-5-11(16)2/h4-9,17-18H,3H2,1-2H3,(H,21,25)(H,22,26)/t17-,18-/m0/s1
InChIKeyNRMLPJXDEJBKJE-ROUUACIJSA-N
MW410.39 g/mol
LogP3.50
Rot. Bonds6

About trans-(1R,2R)-3-methylidene-1-N,2-N-bis(2-methyl-5-nitrophenyl)cyclopropane-1,2-dicarboxamide

trans-(1R,2R)-3-methylidene-1-N,2-N-bis(2-methyl-5-nitrophenyl)cyclopropane-1,2-dicarboxamide (PubChem CID 2327600) has the molecular formula C20H18N4O6 and a molecular weight of 410.39 g/mol. Its IUPAC name is trans-(1R,2R)-3-methylidene-1-N,2-N-bis(2-methyl-5-nitrophenyl)cyclopropane-1,2-dicarboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-3-methylidene-1-N,2-N-bis(2-methyl-5-nitrophenyl)cyclopropane-1,2-dicarboxamide
PubChem CID2327600
Molecular FormulaC20H18N4O6
Molecular Weight410.39 g/mol
Exact Mass410.12
IUPAC Nametrans-(1R,2R)-3-methylidene-1-N,2-N-bis(2-methyl-5-nitrophenyl)cyclopropane-1,2-dicarboxamide
SMILESC=C1[C@H](C(=O)Nc2cc([N+](=O)[O-])ccc2C)[C@H]1C(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C20H18N4O6/c1-10-4-6-13(23(27)28)8-15(10)21-19(25)17-12(3)18(17)20(26)22-16-9-14(24(29)30)7-5-11(16)2/h4-9,17-18H,3H2,1-2H3,(H,21,25)(H,22,26)/t17-,18-/m0/s1
InChIKeyNRMLPJXDEJBKJE-ROUUACIJSA-N
XLogP3.50
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-N,4-N-bis(2-methyl-5-nitrophenyl)cyclohexane-1,4-dicarboxamide
CID 4927083
(4Z)-N-(2-methyl-5-nitrophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5286985
1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 99817602
1-acetyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 108804425
2-[(2-methyl-5-nitrophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103977998
2-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 106739038
1-(2-methyl-5-nitrophenyl)-3-(2-methylphenyl)urea
CID 19165614
N-(2-methyl-5-nitrophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51314339
(1R,2S,3R,4R)-3-[(2-methyl-5-nitrophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 98395083
(1R,2S,3R,4R)-3-[(2-methyl-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98260466
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
1-ethyl-3-(2-methyl-5-nitrophenyl)urea
CID 103600891

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-3-methylidene-1-N,2-N-bis(2-methyl-5-nitrophenyl)cyclopropane-1,2-dicarboxamide?
The IUPAC name of trans-(1R,2R)-3-methylidene-1-N,2-N-bis(2-methyl-5-nitrophenyl)cyclopropane-1,2-dicarboxamide (CID 2327600) is trans-(1R,2R)-3-methylidene-1-N,2-N-bis(2-methyl-5-nitrophenyl)cyclopropane-1,2-dicarboxamide.
What is the SMILES notation for trans-(1R,2R)-3-methylidene-1-N,2-N-bis(2-methyl-5-nitrophenyl)cyclopropane-1,2-dicarboxamide?
The canonical SMILES for trans-(1R,2R)-3-methylidene-1-N,2-N-bis(2-methyl-5-nitrophenyl)cyclopropane-1,2-dicarboxamide is C=C1[C@H](C(=O)Nc2cc([N+](=O)[O-])ccc2C)[C@H]1C(=O)Nc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of trans-(1R,2R)-3-methylidene-1-N,2-N-bis(2-methyl-5-nitrophenyl)cyclopropane-1,2-dicarboxamide?
The InChIKey is NRMLPJXDEJBKJE-ROUUACIJSA-N. The full InChI is InChI=1S/C20H18N4O6/c1-10-4-6-13(23(27)28)8-15(10)21-19(25)17-12(3)18(17)20(26)22-16-9-14(24(29)30)7-5-11(16)2/h4-9,17-18H,3H2,1-2H3,(H,21,25)(H,22,26)/t17-,18-/m0/s1.
What are the key properties of trans-(1R,2R)-3-methylidene-1-N,2-N-bis(2-methyl-5-nitrophenyl)cyclopropane-1,2-dicarboxamide?
trans-(1R,2R)-3-methylidene-1-N,2-N-bis(2-methyl-5-nitrophenyl)cyclopropane-1,2-dicarboxamide has a molecular weight of 410.39 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-3-methylidene-1-N,2-N-bis(2-methyl-5-nitrophenyl)cyclopropane-1,2-dicarboxamide is sourced from PubChem (CID 2327600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).