1-(2-aminoethyl)-1-(4-nitrophenyl)urea

C9H12N4O3 — CID 53435798

IUPAC1-(2-aminoethyl)-1-(4-nitrophenyl)urea
SMILESNCCN(C(N)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H12N4O3/c10-5-6-12(9(11)14)7-1-3-8(4-2-7)13(15)16/h1-4H,5-6,10H2,(H2,11,14)
InChIKeyMCKVSHDYUAVENI-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.44
Rot. Bonds4

About 1-(2-aminoethyl)-1-(4-nitrophenyl)urea

1-(2-aminoethyl)-1-(4-nitrophenyl)urea (PubChem CID 53435798) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 1-(2-aminoethyl)-1-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(2-aminoethyl)-1-(4-nitrophenyl)urea
PubChem CID53435798
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name1-(2-aminoethyl)-1-(4-nitrophenyl)urea
SMILESNCCN(C(N)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H12N4O3/c10-5-6-12(9(11)14)7-1-3-8(4-2-7)13(15)16/h1-4H,5-6,10H2,(H2,11,14)
InChIKeyMCKVSHDYUAVENI-UHFFFAOYSA-N
XLogP0.44
TPSA115.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.44
H-Bond Donors ≤ 52
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

1-(4-chlorophenyl)-1-(4-nitrophenyl)urea
CID 141454389
N'-(2-aminoethyl)-N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 14697636
N-(2-aminoethyl)-N-[2-[2-aminoethyl-(4-nitrophenyl)sulfonylamino]ethyl]-4-nitrobenzenesulfonamide
CID 154451677
bis(4-nitrophenyl)carbamic acid
CID 20515803
ethyl N-[(E)-4-(N-ethoxycarbonyl-4-nitroanilino)but-2-enyl]-N-(4-nitrophenyl)carbamate
CID 15415156
N'-ethyl-N'-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethane-1,2-diamine
CID 90277351
2-[N-(carboxymethyl)-4-nitroanilino]acetic acid
CID 21205647
2-(N-[2-[(2-aminoacetyl)amino]acetyl]-4-nitroanilino)acetic acid
CID 67873642
2-(N-methyl-4-nitroanilino)ethyl acetate
CID 91724161
Se-(4-nitrophenyl) carbamoselenoate
CID 122395813
3-(4-fluoro-N-[2-(4-nitrophenoxy)acetyl]anilino)propanamide
CID 27310527
2-(N-methylsulfonyl-4-nitroanilino)ethyl carbamate
CID 175109700

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-1-(4-nitrophenyl)urea?
The IUPAC name of 1-(2-aminoethyl)-1-(4-nitrophenyl)urea (CID 53435798) is 1-(2-aminoethyl)-1-(4-nitrophenyl)urea.
What is the SMILES notation for 1-(2-aminoethyl)-1-(4-nitrophenyl)urea?
The canonical SMILES for 1-(2-aminoethyl)-1-(4-nitrophenyl)urea is NCCN(C(N)=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(2-aminoethyl)-1-(4-nitrophenyl)urea?
The InChIKey is MCKVSHDYUAVENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c10-5-6-12(9(11)14)7-1-3-8(4-2-7)13(15)16/h1-4H,5-6,10H2,(H2,11,14).
What are the key properties of 1-(2-aminoethyl)-1-(4-nitrophenyl)urea?
1-(2-aminoethyl)-1-(4-nitrophenyl)urea has a molecular weight of 224.22 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-1-(4-nitrophenyl)urea is sourced from PubChem (CID 53435798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).