cyanomethyl-[(4-nitrophenyl)methyl]carbamic acid

C10H9N3O4 — CID 87336203

IUPACcyanomethyl-[(4-nitrophenyl)methyl]carbamic acid
SMILESN#CCN(Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C10H9N3O4/c11-5-6-12(10(14)15)7-8-1-3-9(4-2-8)13(16)17/h1-4H,6-7H2,(H,14,15)
InChIKeyWCSVDDNSGVFLDI-UHFFFAOYSA-N
MW235.20 g/mol
LogP1.60
Rot. Bonds4

About cyanomethyl-[(4-nitrophenyl)methyl]carbamic acid

cyanomethyl-[(4-nitrophenyl)methyl]carbamic acid (PubChem CID 87336203) has the molecular formula C10H9N3O4 and a molecular weight of 235.20 g/mol. Its IUPAC name is cyanomethyl-[(4-nitrophenyl)methyl]carbamic acid.

Molecular Properties

Compound Namecyanomethyl-[(4-nitrophenyl)methyl]carbamic acid
PubChem CID87336203
Molecular FormulaC10H9N3O4
Molecular Weight235.20 g/mol
Exact Mass235.06
IUPAC Namecyanomethyl-[(4-nitrophenyl)methyl]carbamic acid
SMILESN#CCN(Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C10H9N3O4/c11-5-6-12(10(14)15)7-8-1-3-9(4-2-8)13(16)17/h1-4H,6-7H2,(H,14,15)
InChIKeyWCSVDDNSGVFLDI-UHFFFAOYSA-N
XLogP1.60
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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

(4-nitrophenyl) N,N-bis(cyanomethyl)carbamate
CID 59291922
2-chloro-N,N-bis(cyanomethyl)-4-nitrobenzamide
CID 796594
N,N-bis(cyanomethyl)-5-nitrofuran-2-carboxamide
CID 3312705
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092
2-amino-N,N-bis(cyanomethyl)-5-nitrobenzamide
CID 62153028
(2S)-2-amino-N-ethyl-N-[(4-nitrophenyl)methyl]propanamide
CID 66568438
N-benzyl-4-nitro-N-(2-phenylethyl)benzamide
CID 26881227
5-(4-nitrophenyl)pentanenitrile
CID 13350834
2-[2-hydroxyethyl-[(4-nitrophenyl)methyl]amino]acetic acid
CID 118327152
(2S)-2-[bis[(4-nitrophenyl)methyl]amino]butanedioic acid
CID 22898494
potassium 2-(4-nitrophenyl)acetate
CID 15261201
ethyl N-[2-(4-nitrophenyl)ethyl]-N-[(4-nitrophenyl)methyl]carbamate
CID 118047998

Frequently Asked Questions

What is the IUPAC name of cyanomethyl-[(4-nitrophenyl)methyl]carbamic acid?
The IUPAC name of cyanomethyl-[(4-nitrophenyl)methyl]carbamic acid (CID 87336203) is cyanomethyl-[(4-nitrophenyl)methyl]carbamic acid.
What is the SMILES notation for cyanomethyl-[(4-nitrophenyl)methyl]carbamic acid?
The canonical SMILES for cyanomethyl-[(4-nitrophenyl)methyl]carbamic acid is N#CCN(Cc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of cyanomethyl-[(4-nitrophenyl)methyl]carbamic acid?
The InChIKey is WCSVDDNSGVFLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4/c11-5-6-12(10(14)15)7-8-1-3-9(4-2-8)13(16)17/h1-4H,6-7H2,(H,14,15).
What are the key properties of cyanomethyl-[(4-nitrophenyl)methyl]carbamic acid?
cyanomethyl-[(4-nitrophenyl)methyl]carbamic acid has a molecular weight of 235.20 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl-[(4-nitrophenyl)methyl]carbamic acid is sourced from PubChem (CID 87336203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).