cyanomethyl-[1-(2-nitrophenyl)propyl]carbamic acid

C12H13N3O4 — CID 86625227

IUPACcyanomethyl-[1-(2-nitrophenyl)propyl]carbamic acid
SMILESCCC(c1ccccc1[N+](=O)[O-])N(CC#N)C(=O)O
InChIInChI=1S/C12H13N3O4/c1-2-10(14(8-7-13)12(16)17)9-5-3-4-6-11(9)15(18)19/h3-6,10H,2,8H2,1H3,(H,16,17)
InChIKeyHIFMZXLDPYQEBW-UHFFFAOYSA-N
MW263.25 g/mol
LogP2.55
Rot. Bonds5

About cyanomethyl-[1-(2-nitrophenyl)propyl]carbamic acid

cyanomethyl-[1-(2-nitrophenyl)propyl]carbamic acid (PubChem CID 86625227) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is cyanomethyl-[1-(2-nitrophenyl)propyl]carbamic acid.

Molecular Properties

Compound Namecyanomethyl-[1-(2-nitrophenyl)propyl]carbamic acid
PubChem CID86625227
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Namecyanomethyl-[1-(2-nitrophenyl)propyl]carbamic acid
SMILESCCC(c1ccccc1[N+](=O)[O-])N(CC#N)C(=O)O
InChIInChI=1S/C12H13N3O4/c1-2-10(14(8-7-13)12(16)17)9-5-3-4-6-11(9)15(18)19/h3-6,10H,2,8H2,1H3,(H,16,17)
InChIKeyHIFMZXLDPYQEBW-UHFFFAOYSA-N
XLogP2.55
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 52.55
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

(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994
2-(dimethylamino)-2-(2-nitrophenyl)acetic acid
CID 84749158
2-(dimethylamino)-2-(2-nitrophenyl)acetonitrile
CID 84757692
2,2-bis(2-nitrophenyl)acetonitrile
CID 2750302
2-(2-nitrophenyl)propanedioic acid
CID 18413218
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
2-[[cyano-(2-nitrophenyl)methyl]amino]acetic acid
CID 84816495
3-amino-2-(2-nitrophenyl)butanoic acid
CID 67114561
2-(N-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile
CID 139593766
2-(3,4-dihydroxyphenyl)ethyl-[1-(2-nitrophenyl)ethyl]carbamic acid
CID 118173469
1,5-dibromo-2,4-bis(2-nitrophenyl)pentan-3-one
CID 152545719

Frequently Asked Questions

What is the IUPAC name of cyanomethyl-[1-(2-nitrophenyl)propyl]carbamic acid?
The IUPAC name of cyanomethyl-[1-(2-nitrophenyl)propyl]carbamic acid (CID 86625227) is cyanomethyl-[1-(2-nitrophenyl)propyl]carbamic acid.
What is the SMILES notation for cyanomethyl-[1-(2-nitrophenyl)propyl]carbamic acid?
The canonical SMILES for cyanomethyl-[1-(2-nitrophenyl)propyl]carbamic acid is CCC(c1ccccc1[N+](=O)[O-])N(CC#N)C(=O)O.
What is the InChIKey of cyanomethyl-[1-(2-nitrophenyl)propyl]carbamic acid?
The InChIKey is HIFMZXLDPYQEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-2-10(14(8-7-13)12(16)17)9-5-3-4-6-11(9)15(18)19/h3-6,10H,2,8H2,1H3,(H,16,17).
What are the key properties of cyanomethyl-[1-(2-nitrophenyl)propyl]carbamic acid?
cyanomethyl-[1-(2-nitrophenyl)propyl]carbamic acid has a molecular weight of 263.25 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl-[1-(2-nitrophenyl)propyl]carbamic acid is sourced from PubChem (CID 86625227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).