trans-(1R,2R)-2-[[(3-methyl-4-nitrobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate

C16H18N3O6- — CID 6949246

IUPACtrans-(1R,2R)-2-[[(3-methyl-4-nitrobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate
SMILESCc1cc(C(=O)NNC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])ccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O6/c1-9-8-10(6-7-13(9)19(24)25)14(20)17-18-15(21)11-4-2-3-5-12(11)16(22)23/h6-8,11-12H,2-5H2,1H3,(H,17,20)(H,18,21)(H,22,23)/p-1/t11-,12-/m1/s1
InChIKeyBPMRHYNJSRZFHK-VXGBXAGGSA-M
MW348.34 g/mol
LogP0.22
Rot. Bonds4

About trans-(1R,2R)-2-[[(3-methyl-4-nitrobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate

trans-(1R,2R)-2-[[(3-methyl-4-nitrobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 6949246) has the molecular formula C16H18N3O6- and a molecular weight of 348.34 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[(3-methyl-4-nitrobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[(3-methyl-4-nitrobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate
PubChem CID6949246
Molecular FormulaC16H18N3O6-
Molecular Weight348.34 g/mol
Exact Mass348.12
IUPAC Nametrans-(1R,2R)-2-[[(3-methyl-4-nitrobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate
SMILESCc1cc(C(=O)NNC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])ccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O6/c1-9-8-10(6-7-13(9)19(24)25)14(20)17-18-15(21)11-4-2-3-5-12(11)16(22)23/h6-8,11-12H,2-5H2,1H3,(H,17,20)(H,18,21)(H,22,23)/p-1/t11-,12-/m1/s1
InChIKeyBPMRHYNJSRZFHK-VXGBXAGGSA-M
XLogP0.22
TPSA141.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[(3-methyl-4-nitrobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of trans-(1R,2R)-2-[[(3-methyl-4-nitrobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate (CID 6949246) is trans-(1R,2R)-2-[[(3-methyl-4-nitrobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-(1R,2R)-2-[[(3-methyl-4-nitrobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-(1R,2R)-2-[[(3-methyl-4-nitrobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate is Cc1cc(C(=O)NNC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])ccc1[N+](=O)[O-].
What is the InChIKey of trans-(1R,2R)-2-[[(3-methyl-4-nitrobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is BPMRHYNJSRZFHK-VXGBXAGGSA-M. The full InChI is InChI=1S/C16H19N3O6/c1-9-8-10(6-7-13(9)19(24)25)14(20)17-18-15(21)11-4-2-3-5-12(11)16(22)23/h6-8,11-12H,2-5H2,1H3,(H,17,20)(H,18,21)(H,22,23)/p-1/t11-,12-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[(3-methyl-4-nitrobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate?
trans-(1R,2R)-2-[[(3-methyl-4-nitrobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 348.34 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[(3-methyl-4-nitrobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 6949246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).