1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate

C14H17N3O5 — CID 170414011

IUPAC1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate
SMILESC=CNC(=O)OC(C)c1cc(CNC(C)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O5/c1-4-15-14(19)22-9(2)12-7-11(8-16-10(3)18)5-6-13(12)17(20)21/h4-7,9H,1,8H2,2-3H3,(H,15,19)(H,16,18)
InChIKeyYSUZPVRTZOFTEP-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.16
Rot. Bonds6

About 1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate

1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate (PubChem CID 170414011) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is 1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate.

Molecular Properties

Compound Name1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate
PubChem CID170414011
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate
SMILESC=CNC(=O)OC(C)c1cc(CNC(C)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O5/c1-4-15-14(19)22-9(2)12-7-11(8-16-10(3)18)5-6-13(12)17(20)21/h4-7,9H,1,8H2,2-3H3,(H,15,19)(H,16,18)
InChIKeyYSUZPVRTZOFTEP-UHFFFAOYSA-N
XLogP2.16
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[1-(2-nitrophenyl)ethoxycarbonylamino]acetic acid
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1-[5-(2,2-dimethylpropyl)-2-nitrophenyl]ethyl 2-methylpropanoate
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methane;1-[2-nitro-5-(3-oxobutyl)phenyl]ethyl propanoate
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methyl 1-[5-[(4-methylhexanoylamino)methyl]-2-nitrophenyl]ethyl hydrogen phosphate
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N-[[3-[1-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyethyl]-4-nitrophenyl]methyl]butanamide
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1-(2-nitrophenyl)ethyl N-propylcarbamate
CID 90993453
CID 164565154
CID 164565154
2-[4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoyloxy]ethyl 4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoate
CID 172972730
1-[5-[(4-ethylheptanoylamino)methyl]-2-nitrophenyl]ethyl propan-2-yl hydrogen phosphate
CID 135196641
CID 89194362
CID 89194362
carbanide;cyclopentane;S-[[3-[1-[2-[2-[2-(cyclopentanecarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]ethyl]-4-nitrophenyl]methyl] ethanethioate;iron(2+)
CID 162278530

Frequently Asked Questions

What is the IUPAC name of 1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate?
The IUPAC name of 1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate (CID 170414011) is 1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate.
What is the SMILES notation for 1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate?
The canonical SMILES for 1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate is C=CNC(=O)OC(C)c1cc(CNC(C)=O)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate?
The InChIKey is YSUZPVRTZOFTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5/c1-4-15-14(19)22-9(2)12-7-11(8-16-10(3)18)5-6-13(12)17(20)21/h4-7,9H,1,8H2,2-3H3,(H,15,19)(H,16,18).
What are the key properties of 1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate?
1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate has a molecular weight of 307.31 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate is sourced from PubChem (CID 170414011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).