[(2-methylpropan-2-yl)oxycarbonylamino] 2-methyl-5-nitro-3-phenylbenzoate

C19H20N2O6 — CID 91195538

IUPAC[(2-methylpropan-2-yl)oxycarbonylamino] 2-methyl-5-nitro-3-phenylbenzoate
SMILESCc1c(C(=O)ONC(=O)OC(C)(C)C)cc([N+](=O)[O-])cc1-c1ccccc1
InChIInChI=1S/C19H20N2O6/c1-12-15(13-8-6-5-7-9-13)10-14(21(24)25)11-16(12)17(22)27-20-18(23)26-19(2,3)4/h5-11H,1-4H3,(H,20,23)
InChIKeyLRGQSBDZCWDTNJ-UHFFFAOYSA-N
MW372.38 g/mol
LogP4.17
Rot. Bonds3

About [(2-methylpropan-2-yl)oxycarbonylamino] 2-methyl-5-nitro-3-phenylbenzoate

[(2-methylpropan-2-yl)oxycarbonylamino] 2-methyl-5-nitro-3-phenylbenzoate (PubChem CID 91195538) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is [(2-methylpropan-2-yl)oxycarbonylamino] 2-methyl-5-nitro-3-phenylbenzoate.

Molecular Properties

Compound Name[(2-methylpropan-2-yl)oxycarbonylamino] 2-methyl-5-nitro-3-phenylbenzoate
PubChem CID91195538
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name[(2-methylpropan-2-yl)oxycarbonylamino] 2-methyl-5-nitro-3-phenylbenzoate
SMILESCc1c(C(=O)ONC(=O)OC(C)(C)C)cc([N+](=O)[O-])cc1-c1ccccc1
InChIInChI=1S/C19H20N2O6/c1-12-15(13-8-6-5-7-9-13)10-14(21(24)25)11-16(12)17(22)27-20-18(23)26-19(2,3)4/h5-11H,1-4H3,(H,20,23)
InChIKeyLRGQSBDZCWDTNJ-UHFFFAOYSA-N
XLogP4.17
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.17
H-Bond Donors ≤ 51
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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Related Compounds

1-(2-hydroxy-5-nitro-3-phenylphenyl)ethanone
CID 11747254
tert-butyl N-(3-nitroanilino)carbamate
CID 19085949
tert-butyl N-[(1S)-1-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]ethyl]carbamate
CID 140840542
tert-butyl N-[2-[2-fluoro-4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-yl]carbamate
CID 139271244
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid
CID 18405577
tert-butyl N-(3,5-diaminophenyl)carbamate;3,5-dinitroaniline
CID 161033777
tert-butyl N-(N-(2-methylphenyl)-4-nitroanilino)carbamate
CID 45158452
4-O-benzyl 1-O-[(3,5-dinitrophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 177069182
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenyl)phenyl]propanoate
CID 11122540
ethyl 4-nitro-2,5-diphenylbenzoate
CID 164670587
2-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
CID 53228867
[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzoate
CID 88874518

Frequently Asked Questions

What is the IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino] 2-methyl-5-nitro-3-phenylbenzoate?
The IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino] 2-methyl-5-nitro-3-phenylbenzoate (CID 91195538) is [(2-methylpropan-2-yl)oxycarbonylamino] 2-methyl-5-nitro-3-phenylbenzoate.
What is the SMILES notation for [(2-methylpropan-2-yl)oxycarbonylamino] 2-methyl-5-nitro-3-phenylbenzoate?
The canonical SMILES for [(2-methylpropan-2-yl)oxycarbonylamino] 2-methyl-5-nitro-3-phenylbenzoate is Cc1c(C(=O)ONC(=O)OC(C)(C)C)cc([N+](=O)[O-])cc1-c1ccccc1.
What is the InChIKey of [(2-methylpropan-2-yl)oxycarbonylamino] 2-methyl-5-nitro-3-phenylbenzoate?
The InChIKey is LRGQSBDZCWDTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-12-15(13-8-6-5-7-9-13)10-14(21(24)25)11-16(12)17(22)27-20-18(23)26-19(2,3)4/h5-11H,1-4H3,(H,20,23).
What are the key properties of [(2-methylpropan-2-yl)oxycarbonylamino] 2-methyl-5-nitro-3-phenylbenzoate?
[(2-methylpropan-2-yl)oxycarbonylamino] 2-methyl-5-nitro-3-phenylbenzoate has a molecular weight of 372.38 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylpropan-2-yl)oxycarbonylamino] 2-methyl-5-nitro-3-phenylbenzoate is sourced from PubChem (CID 91195538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).