ethyl N-[(4-chloro-2-nitrophenyl)methyl]carbamate

C10H11ClN2O4 — CID 71325587

IUPACethyl N-[(4-chloro-2-nitrophenyl)methyl]carbamate
SMILESCCOC(=O)NCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11ClN2O4/c1-2-17-10(14)12-6-7-3-4-8(11)5-9(7)13(15)16/h3-5H,2,6H2,1H3,(H,12,14)
InChIKeyOAOMUGBNWQZZQI-UHFFFAOYSA-N
MW258.66 g/mol
LogP2.49
Rot. Bonds4

About ethyl N-[(4-chloro-2-nitrophenyl)methyl]carbamate

ethyl N-[(4-chloro-2-nitrophenyl)methyl]carbamate (PubChem CID 71325587) has the molecular formula C10H11ClN2O4 and a molecular weight of 258.66 g/mol. Its IUPAC name is ethyl N-[(4-chloro-2-nitrophenyl)methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(4-chloro-2-nitrophenyl)methyl]carbamate
PubChem CID71325587
Molecular FormulaC10H11ClN2O4
Molecular Weight258.66 g/mol
Exact Mass258.04
IUPAC Nameethyl N-[(4-chloro-2-nitrophenyl)methyl]carbamate
SMILESCCOC(=O)NCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11ClN2O4/c1-2-17-10(14)12-6-7-3-4-8(11)5-9(7)13(15)16/h3-5H,2,6H2,1H3,(H,12,14)
InChIKeyOAOMUGBNWQZZQI-UHFFFAOYSA-N
XLogP2.49
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-chloro-2-nitrophenyl)methylcarbamoylamino]acetic acid
CID 62098203
1-(4-chloro-2-nitrophenyl)-N-(2-methoxyethoxy)methanamine
CID 82721919
N-[(4-chloro-2-nitrophenyl)methyl]-3-ethoxypropan-1-amine
CID 62101742
N-[(4-chloro-2-nitrophenyl)methyl]-1-ethoxypropan-2-amine
CID 62102420
methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride
CID 155858941
2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 113360324
ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate
CID 10062570
ethyl 2-[(4-chloro-2-nitrophenyl)methyl-propan-2-ylamino]acetate
CID 62102439
bis[(4-chloro-2-nitrophenyl)methyl] butanedioate
CID 91725719
3-(4-chloro-2-nitrophenyl)-N,N-diethylpropanamide
CID 165349117
2-[(4-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 62100924
2-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentanoic acid
CID 62101780

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4-chloro-2-nitrophenyl)methyl]carbamate?
The IUPAC name of ethyl N-[(4-chloro-2-nitrophenyl)methyl]carbamate (CID 71325587) is ethyl N-[(4-chloro-2-nitrophenyl)methyl]carbamate.
What is the SMILES notation for ethyl N-[(4-chloro-2-nitrophenyl)methyl]carbamate?
The canonical SMILES for ethyl N-[(4-chloro-2-nitrophenyl)methyl]carbamate is CCOC(=O)NCc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of ethyl N-[(4-chloro-2-nitrophenyl)methyl]carbamate?
The InChIKey is OAOMUGBNWQZZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O4/c1-2-17-10(14)12-6-7-3-4-8(11)5-9(7)13(15)16/h3-5H,2,6H2,1H3,(H,12,14).
What are the key properties of ethyl N-[(4-chloro-2-nitrophenyl)methyl]carbamate?
ethyl N-[(4-chloro-2-nitrophenyl)methyl]carbamate has a molecular weight of 258.66 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4-chloro-2-nitrophenyl)methyl]carbamate is sourced from PubChem (CID 71325587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).