methyl 2-isocyanato-3-(4-nitrophenyl)propanoate

C11H10N2O5 — CID 19752565

IUPACmethyl 2-isocyanato-3-(4-nitrophenyl)propanoate
SMILESCOC(=O)C(Cc1ccc([N+](=O)[O-])cc1)N=C=O
InChIInChI=1S/C11H10N2O5/c1-18-11(15)10(12-7-14)6-8-2-4-9(5-3-8)13(16)17/h2-5,10H,6H2,1H3
InChIKeySJIXDWGORIPLOF-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.01
Rot. Bonds5

About methyl 2-isocyanato-3-(4-nitrophenyl)propanoate

methyl 2-isocyanato-3-(4-nitrophenyl)propanoate (PubChem CID 19752565) has the molecular formula C11H10N2O5 and a molecular weight of 250.21 g/mol. Its IUPAC name is methyl 2-isocyanato-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-isocyanato-3-(4-nitrophenyl)propanoate
PubChem CID19752565
Molecular FormulaC11H10N2O5
Molecular Weight250.21 g/mol
Exact Mass250.06
IUPAC Namemethyl 2-isocyanato-3-(4-nitrophenyl)propanoate
SMILESCOC(=O)C(Cc1ccc([N+](=O)[O-])cc1)N=C=O
InChIInChI=1S/C11H10N2O5/c1-18-11(15)10(12-7-14)6-8-2-4-9(5-3-8)13(16)17/h2-5,10H,6H2,1H3
InChIKeySJIXDWGORIPLOF-UHFFFAOYSA-N
XLogP1.01
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', '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

methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate
CID 129386294
methyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate
CID 118442920
methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate
CID 59667753
methyl (2R)-2-isocyanato-3-naphthalen-2-ylpropanoate
CID 147583826
methyl 2-amino-4-methyl-3-[(4-nitrophenyl)methyl]pentanoate
CID 151975198
methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
CID 70304530
ethane;3-methoxy-1-(4-nitrophenyl)but-3-en-2-amine
CID 144943436
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332

Frequently Asked Questions

What is the IUPAC name of methyl 2-isocyanato-3-(4-nitrophenyl)propanoate?
The IUPAC name of methyl 2-isocyanato-3-(4-nitrophenyl)propanoate (CID 19752565) is methyl 2-isocyanato-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for methyl 2-isocyanato-3-(4-nitrophenyl)propanoate?
The canonical SMILES for methyl 2-isocyanato-3-(4-nitrophenyl)propanoate is COC(=O)C(Cc1ccc([N+](=O)[O-])cc1)N=C=O.
What is the InChIKey of methyl 2-isocyanato-3-(4-nitrophenyl)propanoate?
The InChIKey is SJIXDWGORIPLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5/c1-18-11(15)10(12-7-14)6-8-2-4-9(5-3-8)13(16)17/h2-5,10H,6H2,1H3.
What are the key properties of methyl 2-isocyanato-3-(4-nitrophenyl)propanoate?
methyl 2-isocyanato-3-(4-nitrophenyl)propanoate has a molecular weight of 250.21 g/mol, XLogP of 1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-isocyanato-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 19752565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).