propyl N-(2-nitroanilino)carbamate

C10H13N3O4 — CID 68978781

IUPACpropyl N-(2-nitroanilino)carbamate
SMILESCCCOC(=O)NNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O4/c1-2-7-17-10(14)12-11-8-5-3-4-6-9(8)13(15)16/h3-6,11H,2,7H2,1H3,(H,12,14)
InChIKeyHJMXXVFABBHUBX-UHFFFAOYSA-N
MW239.23 g/mol
LogP2.06
Rot. Bonds5

About propyl N-(2-nitroanilino)carbamate

propyl N-(2-nitroanilino)carbamate (PubChem CID 68978781) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is propyl N-(2-nitroanilino)carbamate.

Molecular Properties

Compound Namepropyl N-(2-nitroanilino)carbamate
PubChem CID68978781
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Namepropyl N-(2-nitroanilino)carbamate
SMILESCCCOC(=O)NNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O4/c1-2-7-17-10(14)12-11-8-5-3-4-6-9(8)13(15)16/h3-6,11H,2,7H2,1H3,(H,12,14)
InChIKeyHJMXXVFABBHUBX-UHFFFAOYSA-N
XLogP2.06
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.06
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

propyl 2-(2-nitroanilino)acetate
CID 175410298
1-(2-nitrophenyl)-3-propoxyurea
CID 5118634
N'-(2-nitrophenyl)benzohydrazide
CID 3718054
propyl N-(5-methoxy-2-nitrophenyl)carbamate
CID 3109726
1-ethoxy-3-(2-nitrophenyl)urea
CID 5118633
ethyl (2Z)-2-[(2-nitrophenyl)hydrazinylidene]acetate
CID 27276473
methyl 4-(butoxycarbonylamino)-3-(2-nitroanilino)butanoate
CID 90079372
1-(2-nitrophenyl)-3-propylurea
CID 31682023
carbamic acid;N-methyl-2-nitroaniline
CID 175546963
1-methoxy-3-(2-nitrophenyl)urea
CID 5118632
N-(2-methoxyethoxy)-2-nitroaniline
CID 118026256
ethyl 2-(2-nitroanilino)-3-phenylpropanoate
CID 175081818

Frequently Asked Questions

What is the IUPAC name of propyl N-(2-nitroanilino)carbamate?
The IUPAC name of propyl N-(2-nitroanilino)carbamate (CID 68978781) is propyl N-(2-nitroanilino)carbamate.
What is the SMILES notation for propyl N-(2-nitroanilino)carbamate?
The canonical SMILES for propyl N-(2-nitroanilino)carbamate is CCCOC(=O)NNc1ccccc1[N+](=O)[O-].
What is the InChIKey of propyl N-(2-nitroanilino)carbamate?
The InChIKey is HJMXXVFABBHUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-2-7-17-10(14)12-11-8-5-3-4-6-9(8)13(15)16/h3-6,11H,2,7H2,1H3,(H,12,14).
What are the key properties of propyl N-(2-nitroanilino)carbamate?
propyl N-(2-nitroanilino)carbamate has a molecular weight of 239.23 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-(2-nitroanilino)carbamate is sourced from PubChem (CID 68978781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).