2-(3-fluoro-5-nitroanilino)ethyl carbamate

C9H10FN3O4 — CID 83204045

IUPAC2-(3-fluoro-5-nitroanilino)ethyl carbamate
SMILESNC(=O)OCCNc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H10FN3O4/c10-6-3-7(5-8(4-6)13(15)16)12-1-2-17-9(11)14/h3-5,12H,1-2H2,(H2,11,14)
InChIKeyDQSGTVQRIGAMIE-UHFFFAOYSA-N
MW243.19 g/mol
LogP1.24
Rot. Bonds5

About 2-(3-fluoro-5-nitroanilino)ethyl carbamate

2-(3-fluoro-5-nitroanilino)ethyl carbamate (PubChem CID 83204045) has the molecular formula C9H10FN3O4 and a molecular weight of 243.19 g/mol. Its IUPAC name is 2-(3-fluoro-5-nitroanilino)ethyl carbamate.

Molecular Properties

Compound Name2-(3-fluoro-5-nitroanilino)ethyl carbamate
PubChem CID83204045
Molecular FormulaC9H10FN3O4
Molecular Weight243.19 g/mol
Exact Mass243.07
IUPAC Name2-(3-fluoro-5-nitroanilino)ethyl carbamate
SMILESNC(=O)OCCNc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H10FN3O4/c10-6-3-7(5-8(4-6)13(15)16)12-1-2-17-9(11)14/h3-5,12H,1-2H2,(H2,11,14)
InChIKeyDQSGTVQRIGAMIE-UHFFFAOYSA-N
XLogP1.24
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-[2-(3-fluoro-5-nitroanilino)ethoxy]ethanol
CID 62498468
N-(2-butoxyethyl)-3-fluoro-5-nitroaniline
CID 61176811
methyl 2-(3-fluoro-5-nitroanilino)propanoate
CID 60875357
2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]acetamide
CID 106241889
3-fluoro-5-nitro-N-(2-phenylethyl)aniline
CID 60877252
2-(3-fluoro-5-nitroanilino)-N-methylethanesulfonamide
CID 114175329
3-fluoro-5-nitro-N-pent-3-ynylaniline
CID 116644538
N-(cyclobutylmethyl)-3-fluoro-5-nitroaniline
CID 60876882
2-(3-fluoro-5-nitroanilino)-2-methylbutanoic acid
CID 79798618
N-(3-fluoro-5-nitrophenyl)propanamide
CID 107335364
N-(3-fluoro-5-nitrophenyl)-2-methoxy-2-methylpropanamide
CID 107335345
1,1,1-trifluoro-3-(3-fluoro-5-nitroanilino)propan-2-ol
CID 114093741

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-5-nitroanilino)ethyl carbamate?
The IUPAC name of 2-(3-fluoro-5-nitroanilino)ethyl carbamate (CID 83204045) is 2-(3-fluoro-5-nitroanilino)ethyl carbamate.
What is the SMILES notation for 2-(3-fluoro-5-nitroanilino)ethyl carbamate?
The canonical SMILES for 2-(3-fluoro-5-nitroanilino)ethyl carbamate is NC(=O)OCCNc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-fluoro-5-nitroanilino)ethyl carbamate?
The InChIKey is DQSGTVQRIGAMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN3O4/c10-6-3-7(5-8(4-6)13(15)16)12-1-2-17-9(11)14/h3-5,12H,1-2H2,(H2,11,14).
What are the key properties of 2-(3-fluoro-5-nitroanilino)ethyl carbamate?
2-(3-fluoro-5-nitroanilino)ethyl carbamate has a molecular weight of 243.19 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-nitroanilino)ethyl carbamate is sourced from PubChem (CID 83204045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).